Untitled Document-7
  Mrv0541 02231219252D          

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M  END
> <DATABASE_ID>
BMDB0002195

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O5/c1-15(4-9-22(28)23(29)24(30)31)19-7-8-20-18-6-5-16-14-17(27)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-23,27-29H,4-14H2,1-3H3,(H,30,31)/t15-,16-,17-,18+,19-,20+,21+,22-,23-,25+,26-/m1/s1

> <INCHI_KEY>
NRDKNLGDNLHWHG-IYELHLJQSA-N

> <FORMULA>
C26H44O5

> <MOLECULAR_WEIGHT>
436.6246

> <EXACT_MASS>
436.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.20869193776398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6R)-2,3-dihydroxy-6-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.9652381229999993

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.263371978703038

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.048691821334989

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569579557624003

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
119.73699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
varanic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002195

> <GENERIC_NAME>
Varanic acid

> <SYNONYMS>
3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-oate; 3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-oic acid; 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoate; 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoic acid; 3alpha,7alpha,12alpha, 24-tetrahydroxy-5beta-cholest-26-oate; 3alpha,7alpha,12alpha, 24-tetrahydroxy-5beta-cholest-26-oic acid; Baranate; Baranic acid; Varanate; Varanic acid

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