Back to Search
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
Names and Synonyms:
Vinblastine Sulfate
Vincaleukoblastine, sulfate (1:1) (salt)
2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv.
1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv.
29060LE
NSC 49842
Velban
Velbe
Vinblastine sulfate
Vincaleucoblastine sulfate
Vincaleukoblastine sulfate
Exal
VLB monosulfate
Velsar
Alkaban-AQ
Identifiers:
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:
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
Key Properties
Melting Point
284-285 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 909.07 g/mol | CAS Common Chemistry |
| 909.068 g/mol | RDKit | |
| 908.3877589800001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 234.60569999999933 | RDKit |
