773
  Mrv0541 02231214592D          

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M  END
> <DATABASE_ID>
DB00773

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1

> <INCHI_KEY>
VJJPUSNTGOMMGY-MRVIYFEKSA-N

> <FORMULA>
C29H32O13

> <MOLECULAR_WEIGHT>
588.5566

> <EXACT_MASS>
588.18429111

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004661588164620629

> <JCHEM_AVERAGE_POLARIZABILITY>
57.94627520987686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.1604304576666673

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275621686392375

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329948855010683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854092876640965

> <JCHEM_POLAR_SURFACE_AREA>
160.82999999999998

> <JCHEM_REFRACTIVITY>
139.0212

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00773

> <SECONDARY_ACCESSION_NUMBERS>
APRD00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etoposide

> <SYNONYMS>
(−)-etoposide; 4-demethylepipodophyllotoxin β-D-ethylideneglucoside; 4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside); 9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one; Etoposide; Etoposido; Etoposidum; trans-Etoposide

> <PRODUCTS>
Dom-etoposide; Eposin; Etopophos; Etoposide; Etoposide - Liq IV 20mg/ml; Etoposide Injection; Etoposide Injection USP; Etoposide Injection, USP; PMS-etoposide; Toposar; VePesid; Vepesid Inj 20mg/ml

> <INTERNATIONAL_BRANDS>
Etopofos; Lastet; Nexvep; Vepesid K; Vépéside

> <SALTS>
Etoposide phosphate

$$$$