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Molecule
Vinblastine Sulfate
CAS: 143-67-9 · C46H60N4O13S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 143-67-9
- Molecular Formula
- C46H60N4O13S
- Molecular Mass
- 909.07 g/mol
Identifiers
CAS Registry Number
143-67-9
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.O=S(=O)(O)O
InChI Key
KDQAABAKXDWYSZ-PNYVAJAMSA-N
InChI
InChI=1S/C46H58N4O9.H2O4S/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;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1
Names and Synonyms
- Vinblastine Sulfate Common Name
- Vincaleukoblastine, sulfate (1:1) (salt) Synonym
- 2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv. Synonym
- 1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv. Synonym
- 29060LE Synonym
- NSC 49842 Synonym
- Velban Synonym
- Velbe Synonym
- Vinblastine sulfate Synonym
- Vincaleucoblastine sulfate Synonym
- Vincaleukoblastine sulfate Synonym
- Exal Synonym
- VLB monosulfate Synonym
- Velsar Synonym
- Alkaban-AQ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 909.07 g/mol | CAS Common Chemistry |
| 909.068 g/mol | RDKit | |
| 910.069 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.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C46H58N4O9.H2O4S/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;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KDQAABAKXDWYSZ-PNYVAJAMSA-N | CAS Common Chemistry |
| Melting Point | 284-285 °C | CAS Common Chemistry |
| Name | Vinblastine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 228.7 Ų | RDKit |
| LogP | 3.3381000000000043 | RDKit |
| 3.3381 | RDKit | |
| Molar Refractivity | 234.60569999999933 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.587 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 908.3877589800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 909.07 g/mol. Edit any field — others recompute live.
