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Molecule

Vinblastine

CAS: 865-21-4 · C46H58N4O9

2D Structure

3D Structure

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Basic Information

CAS Registry Number
865-21-4
Molecular Formula
C46H58N4O9
Molecular Mass
810.99 g/mol

Identifiers

CAS Registry Number

865-21-4

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

InChI Key

JXLYSJRDGCGARV-CFWMRBGOSA-N

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

Names and Synonyms

  • Vinblastine Common Name
  • Dimethyl(2β,3β,4β,5α,12β,19α)-15-[(5S,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3,4-dicarboxylate Synonym
  • Valban Synonym
  • Vincaleukoblastine Synonym
  • Vinblastine Synonym
  • 1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv. Synonym
  • 2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv. Synonym
  • Vinblastin Synonym
  • VLB Synonym
  • Vincaleucoblastine Synonym
  • Vincaleucoblastin Synonym
  • 1H-Indolizino[8,1-cd]carbazole-5-carboxylic acid, 4-(acetyloxy)-3a-ethyl-9-[5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-, methyl ester, [3aR-[3aα,4β,5β,5aβ,9(3R*,5S*,7R*,9S*),10bR*,13aα]]- Synonym
  • [3aR-[3aα,4β,5β,5aβ,9(3R*,5S*,7R*,9S*),10bR*,13aα]]-Methyl 4-(acetyloxy)-3a-ethyl-9-[5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-1H-indolizino[8,1-cd]carbazole-5-carboxylate Synonym
  • Rozevin Synonym
  • (+)-Vinblastine Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 810.99 g/mol CAS Common Chemistry
810.9889999999998 g/mol RDKit
810.989 g/mol RDKit
811.997 g/mol chempirical lib
Canonical SMILES O=C(OC1C(O)(C(=O)OC)C2N(C3=CC(OC)=C(C=C3C42CCN5CC=CC1(CC)C54)C6(C(=O)OC)C=7NC=8C=CC=CC8C7CCN9CC(CC(O)(C9)CC)C6)C)C CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=JXLYSJRDGCGARV-CFWMRBGOSA-N CAS Common Chemistry
Melting Point 211-216 °C CAS Common Chemistry
Name Vinblastine CAS Common Chemistry
Heavy Atom Count 59 RDKit
Hydrogen Bond Acceptors 12 RDKit
Hydrogen Bond Donors 3 RDKit
Rotatable Bonds 7 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 154.10000000000002 Ų RDKit
154.1 Ų RDKit
149.62 Ų chempirical lib
LogP 3.9909000000000034 RDKit
3.9909 RDKit
Molar Refractivity 220.4282999999993 cm³/mol RDKit
Ring Count 9 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.587 RDKit
0.61 chempirical lib
Exact Mass 810.420379436 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 810.99 g/mol. Edit any field — others recompute live.

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