Mrv0541 02241212142D          

 46 50  0  0  0  0            999 V2000
   -4.9205   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -1.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6350   -2.4455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9205   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -2.4455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2061   -1.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4916   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2781   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9425    0.6256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3629    0.0444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1834    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495   -2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    1.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -3.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -2.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0273   -3.1843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7418   -2.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7418   -1.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0273   -1.5343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0273   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -3.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 19 15  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  1  0  0  0
  8 22  2  0  0  0  0
  3 23  1  6  0  0  0
  2 24  1  1  0  0  0
  6 25  1  1  0  0  0
 14 26  1  1  0  0  0
 19 27  1  6  0  0  0
 18 28  1  1  0  0  0
 21 29  1  0  0  0  0
 21 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
  5 34  1  6  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 42  1  6  0  0  0
 36 43  1  1  0  0  0
 37 44  1  6  0  0  0
 38 45  1  1  0  0  0
 43 46  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023715

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@H](O)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18?,19?,20?,21?,22+,24-,25-,26+,27+,28+,29-,30+,31+,32-,34+,35+/m0/s1

> <INCHI_KEY>
NLNNWFCVCWSYSK-FHMJNPSMSA-N

> <FORMULA>
C35H58O10

> <MOLECULAR_WEIGHT>
638.829

> <EXACT_MASS>
638.402998076

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
70.66186929756215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.761138177333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.065420806615371

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191839949675252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836963000886

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
165.80980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone

$$$$