Mrv0541 02241212092D          

 43 47  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9934   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  1  6  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  2  0  0  0  0
 10 16  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 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 40  1  1  0  0  0
  5 18  1  6  0  0  0
  6 19  1  1  0  0  0
 17 20  1  1  0  0  0
 13 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  4  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023003

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5C4=CC[C@@]3([H])C2)[C@H](C)CCC(C)C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,13,16-17,22,24-26,28-29,31-33,39H,8-9,12,14-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,28+,29+,31-,32?,33?,37+,38-/m1/s1

> <INCHI_KEY>
OZCGBWSNAGOZDD-HATWAXMMSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.711347968294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.86

> <JCHEM_LOGP>
9.97256225766667

> <ALOGPS_LOGS>
-7.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86776438324966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888802916070585

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
173.1769

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
24-Methyllathosterol ferulate

$$$$