Mrv1909 02212019082D          

 65 73  0  0  0  0            999 V2000
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   -0.3470   -0.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -4.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08871

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=C)[C@]([H])(CC[C@@]3([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]4([H])O[C@H](C[C@H](O)CN)[C@H](OC)[C@@]4([H])CC(=O)C[C@@]4([H])CC[C@]5([H])O[C@@]6([H])[C@H]7O[C@@]8(C[C@]7([H])O[C@@]6([H])[C@@]([H])(O8)[C@@]5([H])O4)CC1)O3)O2

> <INCHI_IDENTIFIER>
InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1

> <INCHI_KEY>
UFNVPOGXISZXJD-JBQZKEIOSA-N

> <FORMULA>
C40H59NO11

> <MOLECULAR_WEIGHT>
729.908

> <EXACT_MASS>
729.408811724

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972733119217326

> <JCHEM_AVERAGE_POLARIZABILITY>
82.14806517746374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33S,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
2.3077780763333315

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.43784524468193

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.816229934967454

> <JCHEM_PKA_STRONGEST_BASIC>
9.563181159256786

> <JCHEM_POLAR_SURFACE_AREA>
146.39000000000001

> <JCHEM_REFRACTIVITY>
185.99539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7E)-deca-5,7,9-trien-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08871

> <SECONDARY_ACCESSION_NUMBERS>
DB04940

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Eribulin

> <SYNONYMS>
Eribulin; Eribulina

> <PRODUCTS>
Eribulin Mesylate; Eribulin Mesylate Injection; Halaven; Nat-eribulin

> <SALTS>
Eribulin mesylate

$$$$