Mrv0541 05061312072D          

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M  END
> <DATABASE_ID>
CHEM033915

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=CC(O)=C(C=C34)C3=C(O)C=CC4=C3NC3=C5C=CC(C)(CCC=C(C)C)OC5=C(C)C=C43)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3

> <INCHI_KEY>
DUWZYYIUQUHQBX-UHFFFAOYSA-N

> <FORMULA>
C46H48N2O4

> <MOLECULAR_WEIGHT>
692.8843

> <EXACT_MASS>
692.361408034

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
84.03499996643177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-8-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-14-ol

> <ALOGPS_LOGP>
8.10

> <JCHEM_LOGP>
11.552045874000001

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.79914382003757

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.949341723194026

> <JCHEM_PKA_STRONGEST_BASIC>
-4.619587325493365

> <JCHEM_POLAR_SURFACE_AREA>
90.50000000000001

> <JCHEM_REFRACTIVITY>
216.3048000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazol-8-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-14-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bismahanine

> <CAS>
155519-87-2

$$$$