Mrv0541 05041405192D          

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M  END
> <DATABASE_ID>
DB04865

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1

> <INCHI_KEY>
HYFHYPWGAURHIV-JFIAXGOJSA-N

> <FORMULA>
C29H39NO9

> <MOLECULAR_WEIGHT>
545.6213

> <EXACT_MASS>
545.262481851

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961851653193678

> <JCHEM_AVERAGE_POLARIZABILITY>
57.623507121260175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (3R)-3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.8846706793333348

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.53070408521904

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090441034596882

> <JCHEM_PKA_STRONGEST_BASIC>
9.417794628939516

> <JCHEM_POLAR_SURFACE_AREA>
123.99000000000002

> <JCHEM_REFRACTIVITY>
142.0749

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04865

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Omacetaxine mepesuccinate

> <SYNONYMS>
(−)-homoharringtonine; (2'R,3S,4S,5R)-(−)-homoharringtonine; 1-[(1S,3aR,14bS)-2-Methoxy-1,5,6,8,9,14b-hexahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-H]pyrrolo[2,1-b][3]benzazepin-1-yl] 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate; CEPHALOTAXINE 4-METHYL (2R)-2-HYDROXY-2-(4-HYDROXY-4-METHYLPENTYL)BUTANEDIOATE (ESTER); CEPHALOTAXINE, 4-METHYL (2R)-2-HYDROXY-2-(4-HYDROXY-4-METHYLPENTYL)BUTANEDIOATE (ESTER); HHT; Homoharringtonin; Homoharringtonine; mepesuccinato de omacetaxina; Omacetaxine mepesuccinate

> <PRODUCTS>
Synribo

> <INTERNATIONAL_BRANDS>
Ceflatonin

> <SALTS>
Omacetaxine mepesuccinate hydrochloride

$$$$