Mrv0541 02241212542D          

 31 34  0  0  0  0            999 V2000
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   12.1886   -4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4741   -4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7597   -4.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0452   -4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307   -4.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6162   -4.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307   -3.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0452   -3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7597   -3.5809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7597   -2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4741   -3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0452   -5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6176   -1.9309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9031   -2.3434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026078

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3/t21-,22?,23-,24+,26?,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
FPGXQODNUNHTTC-JEUQCIQHSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.10983241994387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11S,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <ALOGPS_LOGP>
7.67

> <JCHEM_LOGP>
7.717282262333335

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.9572524508664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0678977779910372

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
133.88929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11S,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol

$$$$