Mrv0541 02241216372D          

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    0.4639    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1784    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8929   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8929    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3218    2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030331

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
YIMHGPSYDOGBPI-YZCVQEKWSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.728694037900254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
6.018300012666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.7170741270522

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.397946163151363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037561665711503

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.34199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
11-Keto-beta-boswellic acid

> <CAS>
17019-92-0

$$$$