Molecule record

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C₄₆H₅₈N₄O₉

810.99 g/mol

Loading structure

Molecular properties

Formula: C₄₆H₅₈N₄O₉
Molar mass: 810.99 g·mol⁻¹
Exact mass: 810.4204 Da
: 20
PubChem CID: 13342

Functional groups

Alcohol

Alkane / alkyl carbon

Alkene

Aromatic ring

Ester

Ether

Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE
212-734-0
5V9KLZ54CY
865-21-4
CHEBI:27375
DTXCID801430
DTXSID8021430
L01CA01

Show all 24 synonyms

NCI-C04842
NDC 0002-1452-01
NSC 47842
NSC90636
Nincaluicolflastine
RefChem:6350
Rozevin
Vinblastin
Vinblastina
Vinblastina Lilly
Vinblastinum
Vincaleucoblastin
Vincaleucoblastine
Vincaleukoblastine
Vincoblastine
vinblastine

Structure identifiers

Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
Isomeric SMILES: CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
InChI: InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
PubChem CID: 13342

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

Open source record