Mrv0541 07041311592D          

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M  END
> <DATABASE_ID>
DBMET00774

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(O)O)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H47NO18/c1-21-28(62-41(56)31(50)30(24-15-17-27(49)18-16-24)46-39(54)25-11-7-5-8-12-25)19-44(57)38(63-40(55)26-13-9-6-10-14-26)34-42(4,36(53)33(61-22(2)47)29(21)45(44,58)59)35(52)32(51)37-43(34,20-60-37)64-23(3)48/h5-18,28,30-35,37-38,49-52,57-59H,19-20H2,1-4H3,(H,46,54)

> <INCHI_KEY>
VCMRTKHRFJRAJE-UHFFFAOYSA-N

> <FORMULA>
C45H47NO18

> <MOLECULAR_WEIGHT>
889.8506

> <EXACT_MASS>
889.279313705

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0049551913001183445

> <JCHEM_AVERAGE_POLARIZABILITY>
86.00653548081135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-bis(acetyloxy)-1,8,9,17,17-pentahydroxy-15-{[2-hydroxy-3-(4-hydroxyphenyl)-3-(phenylformamido)propanoyl]oxy}-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.6933261523333325

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.185206539057427

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.38797857040378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.631732585401943

> <JCHEM_POLAR_SURFACE_AREA>
302.21

> <JCHEM_REFRACTIVITY>
215.1776

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00774

> <NAME>
6α, 3'-p-dihydroxypaclitaxel

$$$$