Mrv0541 02241218492D          

 31 36  0  0  0  0            999 V2000
    2.0830    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -0.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -2.2983    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
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028407

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3

> <INCHI_KEY>
ORXKASWXOVPKDV-UHFFFAOYSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.151265420301414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-diol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.8524018469999985

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.292942795595149

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.854067114464009

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1614732064064404

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.62739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Yuccagenin

> <CAS>
511-97-7

$$$$