Mrv0541 05061305012D          

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M  END
> <DATABASE_ID>
CHEM024160

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2C3C(C)(C1)C1=C(OC4=CC(CO)=CC(O)=C14)C(=O)C3(O)OC1=CC3=C(C4=C(O)C=C(CO)C=C4O3)C(C)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O9/c1-13-4-17-24-14(2)25-22(40-20-7-15(11-34)5-18(36)26(20)25)9-23(24)42-33(39)30(17)32(3,10-13)28-27-19(37)6-16(12-35)8-21(27)41-29(28)31(33)38/h4-9,17,30,34-37,39H,10-12H2,1-3H3

> <INCHI_KEY>
XVQCWVVYGNETPD-UHFFFAOYSA-N

> <FORMULA>
C33H28O9

> <MOLECULAR_WEIGHT>
568.57

> <EXACT_MASS>
568.173332494

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.42512052218112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5,7,9,13,18(26),20,22,24,29-undecaen-17-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.9275491643333336

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.528475597798243

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.595320301525105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.921559883106677

> <JCHEM_POLAR_SURFACE_AREA>
153.73

> <JCHEM_REFRACTIVITY>
153.07790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5,7,9,13,18(26),20,22,24,29-undecaen-17-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Asticolorin C

> <CAS>
93395-44-9

$$$$