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Molecule
Vindesine Sulfate
CAS: 59917-39-4 · C43H57N5O11S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59917-39-4
- Molecular Formula
- C43H57N5O11S
- Molecular Mass
- 852.02 g/mol
Identifiers
CAS Registry Number
59917-39-4
SMILES
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=N)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChI Key
COFJBSXICYYSKG-FJFFLIEUSA-N
InChI
InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1
Names and Synonyms
- Vindesine Sulfate Synonym
- Vincaleukoblastine, 3-(aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-, sulfate (1:1) Synonym
- Vincaleukoblastine, 3-(aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-, sulfate (1:1) (salt) Synonym
- 1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv. Synonym
- 2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv. Synonym
- Vindesine sulfate Synonym
- Desacetylvinblastine amide sulfate Synonym
- DAVA Synonym
- Lilly 99094 Synonym
- NSC 245467 Synonym
- Eldesine Synonym
- Eldisine Synonym
- LY 099094 Synonym
- Fildesin Synonym
- Xi Ai Ke Vial Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 852.02 g/mol | CAS Common Chemistry |
| 852.0200000000001 g/mol | RDKit | |
| 853.021 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1(C=2C=C3C(=CC2OC)N(C)C4C(O)(C(=O)N)C(O)C5(C=CCN6CCC34C65)CC)C=7NC=8C=CC=CC8C7CCN9CC(CC(O)(C9)CC)C1.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=COFJBSXICYYSKG-FJFFLIEUSA-N | CAS Common Chemistry |
| Melting Point | >250 °C | CAS Common Chemistry |
| Name | Vindesine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 240.40999999999997 Ų | RDKit |
| 240.41 Ų | RDKit | |
| 256.08 Ų | chempirical lib | |
| LogP | 3.129570000000003 | RDKit |
| 3.1296 | RDKit | |
| Molar Refractivity | 223.3979999999995 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5814 | RDKit |
| 0.6 | chempirical lib | |
| Exact Mass | 851.377528644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 852.02 g/mol. Edit any field — others recompute live.
