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Molecule
Aspidospermidine-3-Carboxylic Acid, 4-(Acetyloxy)-6,7-Didehydro-15-[(2R,4R,6S,8S)-4-(1,1-Difluoroethyl)-1,3,4,5,6,7,8,9-Octahydro-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)-
CAS: 162652-95-1 · C45H54F2N4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 162652-95-1
- Molecular Formula
- C45H54F2N4O8
- Molecular Mass
- 816.94 g/mol
Identifiers
CAS Registry Number
162652-95-1
SMILES
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
InChI Key
NMDYYWFGPIMTKO-KLCPSUAYSA-N
InChI
InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1
Names and Synonyms
- Aspidospermidine-3-Carboxylic Acid, 4-(Acetyloxy)-6,7-Didehydro-15-[(2R,4R,6S,8S)-4-(1,1-Difluoroethyl)-1,3,4,5,6,7,8,9-Octahydro-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
- Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(2R,4R,6S,8S)-4-(1,1-difluoroethyl)-1,3,4,5,6,7,8,9-octahydro-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, 4′-deoxy-20′,20′-difluoro- Synonym
- 4′-Deoxy-20′,20′-difluoro-5′-norvincaleukoblastine Synonym
- 20′,20′-Difluoro-3′,4′-dihydrovinorelbine Synonym
- 4′-Deoxy-20′,20′-difluoro-8′-norvincaleukoblastine Synonym
- Vinflunine Synonym
- Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(2R,4R,6S,8S)-4-(1,1-difluoroethyl)-1,3,4,5,6,7,8,9-octahydro-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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 816.94 g/mol | CAS Common Chemistry |
| 816.943 g/mol | RDKit | |
| 817.951 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)C(F)(F)C)C6)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NMDYYWFGPIMTKO-KLCPSUAYSA-N | CAS Common Chemistry |
| Name | Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(2R,4R,6S,8S)-4-(1,1-difluoroethyl)-1,3,4,5,6,7,8,9-octahydro-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)- | CAS Common Chemistry |
| Heavy Atom Count | 59 | 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 | 5.078700000000006 | RDKit |
| 5.0787 | RDKit | |
| Molar Refractivity | 214.4314999999994 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5778 | RDKit |
| 0.6 | chempirical lib | |
| Exact Mass | 816.3909711280003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | DEPT | Assignment |
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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 = 816.94 g/mol. Edit any field — others recompute live.
