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Molecule
Vinorelbine
CAS: 71486-22-1 · C45H54N4O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71486-22-1
- Molecular Formula
- C45H54N4O8
- Molecular Mass
- 778.95 g/mol
Identifiers
CAS Registry Number
71486-22-1
SMILES
CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChI Key
GBABOYUKABKIAF-IELIFDKJSA-N
InChI
InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1
Names and Synonyms
- Vinorelbine Synonym
- Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(2R,6R,8S)-4-ethyl-1,3,6,7,8,9-hexahydro-8-(methoxycarbonyl)-2,6-methano-2H-azecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2β,3β,4β,5α,12β,19α)- Synonym
- F 80520 Synonym
- Navelbin Synonym
- NanoVNB Synonym
- INX 0125 Synonym
- Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(2R,6R,8S)-4-ethyl-1,3,6,7,8,9-hexahydro-8-(methoxycarbonyl)-2,6-methano-2H-azecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2β,3β,4β,5α,12R,19α)- Synonym
- C′-Norvincaleukoblastine, 3′,4′-didehydro-4′-deoxy- Synonym
- Nor-5′-anhydrovinblastine Synonym
- Vinorelbine Synonym
- KW 2307 base Synonym
- Navelbine base Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 778.95 g/mol | CAS Common Chemistry |
| 778.9469999999999 g/mol | RDKit | |
| 778.947 g/mol | RDKit | |
| 779.955 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=CC8C7CN9CC(=CC(C9)C6)CC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GBABOYUKABKIAF-IELIFDKJSA-N | CAS Common Chemistry |
| Name | Vinorelbine | CAS Common Chemistry |
| Heavy Atom Count | 57 | 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 | 4.753600000000004 | RDKit |
| 4.7536 | RDKit | |
| Molar Refractivity | 214.07749999999936 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 778.3941646879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 778.95 g/mol. Edit any field — others recompute live.
