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Molecule
Vindoline
CAS: 2182-14-1 · C25H32N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2182-14-1
- Molecular Formula
- C25H32N2O6
- Molecular Mass
- 456.54 g/mol
Identifiers
CAS Registry Number
2182-14-1
SMILES
CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
InChI Key
CXBGOBGJHGGWIE-ACSXSLCXSA-N
InChI
InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1
Names and Synonyms
- Vindoline Synonym
- Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2β,3β,4β,5α,12R,19α)- Synonym
- Vindoline, (-)- Synonym
- Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2β,3β,4β,5α,12β,19α)- Synonym
- 1H-Indolizino[8,1-cd]carbazole, aspidospermidine-3-carboxylic acid deriv. Synonym
- Vindolin Synonym
- (-)-Vindoline Synonym
- Vindoline Synonym
- NSC 91994 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.54 g/mol | CAS Common Chemistry |
| 456.53900000000027 g/mol | RDKit | |
| 456.539 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vindoline | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C(O)(C(=O)OC)C2N(C3=CC(OC)=CC=C3C42CCN5CC=CC1(CC)C54)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CXBGOBGJHGGWIE-ACSXSLCXSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | (-)-Vindoline | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.53999999999999 Ų | RDKit |
| 88.54 Ų | RDKit | |
| 88.08 Ų | chempirical lib | |
| LogP | 1.6412999999999998 | RDKit |
| 1.6413 | RDKit | |
| Molar Refractivity | 121.22480000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 456.2260367439998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 456.54 g/mol. Edit any field — others recompute live.
