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Molecule
Veratramine
CAS: 60-70-8 · C27H39NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60-70-8
- Molecular Formula
- C27H39NO2
- Molecular Mass
- 409.61 g/mol
Identifiers
CAS Registry Number
60-70-8
SMILES
Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChI Key
MALFODICFSIXPO-KFKQDBFTSA-N
InChI
InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
Names and Synonyms
- Veratramine Synonym
- 3-Piperidinol, 5-methyl-2-[(1S)-1-[(3S,6aR,11aS,11bR)-2,3,4,6,6a,11,11a,11b-octahydro-3-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl]-, (2S,3R,5S)- Synonym
- Veratramine Synonym
- Veratraman-3,23-diol, 14,15,16,17-tetradehydro-, (3β,23β)- Synonym
- 1H-Benzo[a]fluorene, veratraman-3,23-diol deriv. Synonym
- (2S,3R,5S)-5-Methyl-2-[(1S)-1-[(3S,6aR,11aS,11bR)-2,3,4,6,6a,11,11a,11b-octahydro-3-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl]-3-piperidinol Synonym
- NSC 17821 Synonym
- NSC 23880 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.61 g/mol | CAS Common Chemistry |
| 409.61400000000026 g/mol | RDKit | |
| 409.614 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Veratramine | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CCC3C4=CC=C(C(=C4CC3C2(C)CC1)C)C(C)C5NCC(C)CC5O | CAS Common Chemistry |
| InChI | InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MALFODICFSIXPO-KFKQDBFTSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | Veratramine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
| 52.49 Ų | RDKit | |
| LogP | 4.594520000000005 | RDKit |
| 4.5945 | RDKit | |
| Molar Refractivity | 121.77230000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7037 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 409.298079488 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 |
|---|
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.
External Resources
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MW = 409.61 g/mol. Edit any field — others recompute live.
