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Vincristine Sulfate
CAS: 2068-78-2 | C46H58N4O14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2068-78-2
Molecular Formula:
C46H58N4O14S
Molecular Mass:
923.05 g/mol
Names and Synonyms:
Vincristine Sulfate
Leurocristine sulfate
Vincaleukoblastine, 22-oxo-, sulfate (1:1) (salt)
NSC 67574
Oncovin
Vincristine sulfate
Onkovin
Vincasar PFS
Kyocristine
Vincrisul
VCR sulfate
Lilly 37231
Novopharm
Marqibo
Vincristine hydrogen sulfate
Vincristine sulfate liposome injection
Vincaleukoblastine, 22-oxo-, sulfate (1:1)
Leurocristine, sulfate (1:1) (salt)
Identifiers:
SMILES:
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[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/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1
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 | 923.05 g/mol | CAS Common Chemistry |
| 923.051 g/mol | RDKit | |
| 922.3670235360001 g/mol | RDKit | |
| Canonical SMILES | O=CN1C2=CC(OC)=C(C=C2C34CCN5CC=CC(CC)(C(OC(=O)C)C(O)(C(=O)OC)C13)C54)C6(C(=O)OC)C=7NC=8C=CC=CC8C7CCN9CC(CC(O)(C9)CC)C6.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AQTQHPDCURKLKT-PNYVAJAMSA-N | CAS Common Chemistry |
| Name | Vincristine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 245.76999999999995 Ų | RDKit |
| LogP | 2.8647000000000036 | RDKit |
| Molar Refractivity | 234.74569999999937 | RDKit |
