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Molecule
Anhydrovinblastine
CAS: 38390-45-3 · C46H56N4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38390-45-3
- Molecular Formula
- C46H56N4O8
- Molecular Mass
- 792.97 g/mol
Identifiers
CAS Registry Number
38390-45-3
SMILES
CCC1=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
InChI Key
FFRFGVHNKJYNOV-ZCIMLLHDSA-N
InChI
InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38-,39+,40+,43+,44+,45-,46-/m0/s1
Names and Synonyms
- Anhydrovinblastine Synonym
- Vincaleukoblastine, 3′,4′-didehydro-4′-deoxy- Synonym
- 1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv. Synonym
- 2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv. Synonym
- 3′,4′-Didehydro-4′-deoxyvincaleukoblastine Synonym
- 3′,4′-Didehydroisoleurosine Synonym
- Anhydrovincaleukoblastine Synonym
- 3′,4′-Dehydrovinblastine Synonym
- 3′,4′-Didehydrovinblastine Synonym
- 3′,4′-Dehydroisoleurosine Synonym
- Anhydrovinblastine Synonym
- 3′,4′-Anhydrovinblastine Synonym
- (+)-Anhydrovinblastine Synonym
- F 81097 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 792.97 g/mol | CAS Common Chemistry |
| 792.9739999999998 g/mol | RDKit | |
| 792.974 g/mol | RDKit | |
| 793.982 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(C9)C6)CC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38-,39+,40+,43+,44+,45-,46-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FFRFGVHNKJYNOV-ZCIMLLHDSA-N | CAS Common Chemistry |
| Name | Anhydrovinblastine | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 133.87 Ų | RDKit |
| 129.39 Ų | chempirical lib | |
| LogP | 4.7961000000000045 | RDKit |
| 4.7961 | RDKit | |
| Molar Refractivity | 218.94449999999932 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5435 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 792.4098147519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
|---|
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 = 792.97 g/mol. Edit any field — others recompute live.
