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Molecule
Navelbine
CAS: 125317-39-7 · C49H60N4O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125317-39-7
- Molecular Formula
- C49H60N4O14
- Molecular Mass
- 929.03 g/mol
Identifiers
CAS Registry Number
125317-39-7
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.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
UUHYRRXICWUZHW-RPZOAHRESA-N
InChI
InChI=1S/C45H54N4O8.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45-;1-,2-/m01/s1
Names and Synonyms
- Navelbine Common Name
- 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)-, (2R,3R)-2,3-dihydroxybutanedioate (1:2) (salt) Synonym
- C′-Norvincaleukoblastine, 3′,4′-didehydro-4′-deoxy-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:2) (salt) Synonym
- Vinorelbine ditartrate Synonym
- KW 2307 Synonym
- Navelbine ditartrate Synonym
- Vinorelbine tartrate Synonym
- Navelbine Synonym
- Nor-5′-anhydrovinblastine ditartrate 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)-, (2R,3R)-2,3-dihydroxybutanedioate (1:2) (salt) Synonym
- 3′,4′-Didehydro-4′-deoxy-C′-norvincaleukoblastine tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 929.03 g/mol | CAS Common Chemistry |
| 929.0330000000001 g/mol | RDKit | |
| 929.033 g/mol | RDKit | |
| 930.041 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.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.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45-;1-,2-/m01/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UUHYRRXICWUZHW-RPZOAHRESA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | Navelbine | CAS Common Chemistry |
| Heavy Atom Count | 67 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 248.92999999999995 Ų | RDKit |
| 248.93 Ų | RDKit | |
| 244.45 Ų | chempirical lib | |
| LogP | 2.6310000000000033 | RDKit |
| 2.631 | RDKit | |
| Molar Refractivity | 241.3626999999994 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5306 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 928.4106026000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 929.03 g/mol. Edit any field — others recompute live.
