Mrv0541 01101310072D          

 24 26  0  0  0  0            999 V2000
   -8.4268  -11.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1413  -11.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1413  -12.6697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4268  -13.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123  -12.6697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7123  -11.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9979  -11.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979  -13.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834  -12.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834  -11.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979  -10.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689  -11.4321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5689  -10.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8557  -11.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8557  -13.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4268  -13.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1413  -13.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123  -11.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834   -9.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -9.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545  -11.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544  -11.8446    0.0000 O   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  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  6  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  6 19  1  6  0  0  0
 11 20  2  0  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 14 23  1  1  0  0  0
 13 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM030413

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC=C1[C@H](O)[C@@](C)(C=C)C(=O)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/m1/s1

> <INCHI_KEY>
WNHOOXVMGONUHL-XUMBOQAASA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.418

> <EXACT_MASS>
330.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80250271653799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4aR,7R,8S,10aS)-7-ethenyl-2,8-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,6,7,8,10,10a-decahydrophenanthrene-3,6-dione

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.1930944906666667

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.901609737639742

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.918831560573981

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3030699837973447

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
93.47859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,7R,8S,10aS)-7-ethenyl-2,8-dihydroxy-1,1,4a,7-tetramethyl-4,8,10,10a-tetrahydro-2H-phenanthrene-3,6-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Yucalexin P15

> <CAS>
119626-52-7

$$$$