Mrv0541 02241220532D          

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M  END
> <DATABASE_ID>
CHEM007473

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCCCC(O)C(O)CCCCCCCC(O)=O.C[C@@]1(CO)[C@H]2CC3([C@@H](CCC13)C(O)=O)[C@@H](O)C=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1

> <INCHI_KEY>
ZLGIYFNHBLSMPS-ATJNOEHPSA-N

> <FORMULA>
C30H50O11

> <MOLECULAR_WEIGHT>
586.7114

> <EXACT_MASS>
586.335312442

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.40745682876301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.0¹,⁵]undec-8-ene-2,8-dicarboxylic acid; 9,10,15-trihydroxypentadecanoic acid

> <JCHEM_LOGP>
-0.12709856133333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.605811013674316

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9159147591686003

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0262600398715653

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
72.23910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.0¹,⁵]undec-8-ene-2,8-dicarboxylic acid; 9,10,15-trihydroxypentadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
SHELLAC, PURIFIED

> <CAS>
9000-59-3

> <SYNONYMS>
Resins; Shellac

$$$$