Mrv0541 05061305012D          

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M  END
> <DATABASE_ID>
CHEM024159

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O7/c1-13-7-18(34)26-20(9-13)38-22-11-23-24(16(4)25(22)26)17-6-15(3)12-32(5)28-27-19(35)8-14(2)10-21(27)39-29(28)31(36)33(37,40-23)30(17)32/h6-11,17,30,34-35,37H,12H2,1-5H3

> <INCHI_KEY>
QPGYUCLUVQROTF-UHFFFAOYSA-N

> <FORMULA>
C33H28O7

> <MOLECULAR_WEIGHT>
536.5712

> <EXACT_MASS>
536.18350325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.13339255162414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,16,24-trihydroxy-3,8,22,27,29-pentamethyl-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>
5.08

> <JCHEM_LOGP>
6.489091477666667

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.11764655762335

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.284212956491427

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888831268506528

> <JCHEM_POLAR_SURFACE_AREA>
113.27000000000001

> <JCHEM_REFRACTIVITY>
149.52850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,16,24-trihydroxy-3,8,22,27,29-pentamethyl-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 B

> <CAS>
93376-71-7

$$$$