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Molecule
(+)-Vincristine
CAS: 57-22-7 · C46H56N4O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-22-7
- Molecular Formula
- C46H56N4O10
- Molecular Mass
- 824.97 g/mol
Identifiers
CAS Registry Number
57-22-7
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
InChI Key
OGWKCGZFUXNPDA-CFWMRBGOSA-N
InChI
InChI=1S/C46H56N4O10/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/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
Names and Synonyms
- (+)-Vincristine Synonym
- Vincaleukoblastine, 22-oxo- Synonym
- Leurocristine Synonym
- 2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv. Synonym
- 1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv. Synonym
- 22-Oxovincaleukoblastine Synonym
- Vincristine Synonym
- Vinkristin Synonym
- VCR Synonym
- LCR Synonym
- Vincristin Synonym
- Leucristine Synonym
- OncoTCS Synonym
- (+)-Vincristine Synonym
- Alcrist Synonym
- Cyctocristine Synonym
- Biocristin Synonym
- Vinlon Synonym
- Vinstin Synonym
- Vincryst Synonym
- Oncocristin-AQ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 824.97 g/mol | CAS Common Chemistry |
| 824.9719999999999 g/mol | RDKit | |
| 824.972 g/mol | RDKit | |
| 825.98 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 | CAS Common Chemistry |
| InChI | InChI=1S/C46H56N4O10/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/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OGWKCGZFUXNPDA-CFWMRBGOSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C | CAS Common Chemistry |
| Name | (+)-Vincristine | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 171.17 Ų | RDKit |
| 166.69 Ų | chempirical lib | |
| LogP | 3.5175000000000027 | RDKit |
| 3.5175 | RDKit | |
| Molar Refractivity | 220.56829999999934 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5652 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 824.3996439919999 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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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 = 824.97 g/mol. Edit any field — others recompute live.
