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Molecule
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
Identifiers
CAS Registry Number
2068-78-2
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 Key
AQTQHPDCURKLKT-PNYVAJAMSA-N
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
Names and Synonyms
- Vincristine Sulfate Synonym
- Leurocristine sulfate Synonym
- Vincaleukoblastine, 22-oxo-, sulfate (1:1) (salt) Synonym
- NSC 67574 Synonym
- Oncovin Synonym
- Vincristine sulfate Synonym
- Onkovin Synonym
- Vincasar PFS Synonym
- Kyocristine Synonym
- Vincrisul Synonym
- VCR sulfate Synonym
- Lilly 37231 Synonym
- Novopharm Synonym
- Marqibo Synonym
- Vincristine hydrogen sulfate Synonym
- Vincristine sulfate liposome injection Synonym
- Vincaleukoblastine, 22-oxo-, sulfate (1:1) Synonym
- Leurocristine, sulfate (1:1) (salt) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 923.05 g/mol | CAS Common Chemistry |
| 923.051 g/mol | RDKit | |
| 924.052 g/mol | chempirical lib | |
| 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 |
| 245.77 Ų | RDKit | |
| LogP | 2.8647000000000036 | RDKit |
| 2.8647 | RDKit | |
| Molar Refractivity | 234.74569999999937 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5652 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 922.3670235360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 923.05 g/mol. Edit any field — others recompute live.
