Mrv0541 02241212542D          

 32 36  0  0  0  0            999 V2000
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   -3.9372   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2227   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0793    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.1707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649    0.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0641    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7785    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5083   -2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
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  7  6  1  0  0  0  0
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 12  7  1  0  0  0  0
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  5 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM026341

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@@]4(C[C@]14CC[C@H](O)C2C)CC[C@]1(C)[C@H](CC[C@@]31C)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21?,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1

> <INCHI_KEY>
XZEUYTKSAYNYPK-TUHQVYAESA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.26433367718177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
7.169661529333334

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.892582276698388

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0961845121721243

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.63509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
31-Norcycloartenol

$$$$