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Molecule
Cyclopamine
CAS: 4449-51-8 · C27H41NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4449-51-8
- Molecular Formula
- C27H41NO2
- Molecular Mass
- 411.63 g/mol
Identifiers
CAS Registry Number
4449-51-8
SMILES
CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChI Key
QASFUMOKHFSJGL-LAFRSMQTSA-N
InChI
InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
Names and Synonyms
- Cyclopamine Common Name
- Spiro[9H-benzo[a]fluorene-9,2′(3′H)-furo[3,2-b]pyridin]-3-ol, 1,2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11,11a,11b-octadecahydro-3′,6′,10,11b-tetramethyl-, (2′R,3S,3′R,3′aS,6′S,6aS,6bS,7′aR,11aS,11bR)- Synonym
- Cyclopamine Synonym
- Veratraman-3-ol, 17,23-epoxy-, (3β,23β)- Synonym
- Jervine, 11-deoxo- Synonym
- (2′R,3S,3′R,3′aS,6′S,6aS,6bS,7′aR,11aS,11bR)-1,2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11,11a,11b-Octadecahydro-3′,6′,10,11b-tetramethylspiro[9H-benzo[a]fluorene-9,2′(3′H)-furo[3,2-b]pyridin]-3-ol Synonym
- 11-Deoxyjervine Synonym
- 11-Deoxojervine Synonym
- (-)-Cyclopamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.63 g/mol | CAS Common Chemistry |
| 411.63000000000017 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclopamine | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CCC3C4C(=C(C)C5(OC6CC(C)CNC6C5C)CC4)CC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QASFUMOKHFSJGL-LAFRSMQTSA-N | CAS Common Chemistry |
| Melting Point | 224-227 °C | CAS Common Chemistry |
| Name | Cyclopamine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.49 Ų | RDKit |
| LogP | 5.0019000000000045 | RDKit |
| 5.0019 | RDKit | |
| Molar Refractivity | 120.02550000000008 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8519 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 411.31372955200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 411.63 g/mol. Edit any field — others recompute live.
