Eribulin

C₄₀H₅₉NO₁₁CAS 253128-41-5729.91 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether Ketone Primary amine

Properties

Molecular formula: C₄₀H₅₉NO₁₁
Molar mass: 729.91 g/mol
Exact mass: 729.4088 Da
logP: 3.44Crippen estimate
Polar surface area: 146.4 Å²
H-bond donors / acceptors: 2 / 12
Rotatable bonds: 4
Stereocentres: S, S, R, R, S, S, R, S, R, S, S, R, R, S, S, R, S, S, Rin SMILES atom order

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled95% of notifiers
H301 Toxic if swallowed97.5% of notifiers
H311 Toxic in contact with skin97.5% of notifiers
H331 Toxic if inhaled97.5% of notifiers
H341 Suspected of causing genetic defects100% of notifiers
H351 Suspected of causing cancer97.5% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

253128-41-5

SMILES

C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C

InChIKey

UFNVPOGXISZXJD-JBQZKEIOSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

11,15:18,21:24,28-Triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2′,3′:5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4H)-one, 2-[(2S)-3-amino-2-hydroxypropyl]hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-, (2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-
(2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-2-[(2S)-3-Amino-2-hydroxypropyl]hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-11,15:18,21:24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2′,3′:5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4H)-one
B 1939
ER 086526
E 7389

Work with Eribulin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Eribulin mesylate441045-17-6Salt

Elsewhere

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