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Molecule
Calcipotriol Monohydrate
CAS: 147657-22-5 · C27H42O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147657-22-5
- Molecular Formula
- C27H42O4
- Molecular Mass
- 430.63 g/mol
Identifiers
CAS Registry Number
147657-22-5
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.O
InChI Key
XBKHACNRWFKJNC-MANNPBRJSA-N
InChI
InChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1
Names and Synonyms
- Calcipotriol Monohydrate Common Name
- 1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, hydrate (1:1), (1R,3S,5Z)- Synonym
- 9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, monohydrate, (1α,3β,5Z,7E,22E,24S)- Synonym
- Calcipotriol monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.63 g/mol | CAS Common Chemistry |
| 430.62900000000036 g/mol | RDKit | |
| 430.629 g/mol | RDKit | |
| Canonical SMILES | O.OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C=CC(O)C4CC4)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XBKHACNRWFKJNC-MANNPBRJSA-N | CAS Common Chemistry |
| Name | Calcipotriol monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 92.19 Ų | RDKit |
| LogP | 4.265900000000006 | RDKit |
| 4.2659 | RDKit | |
| Molar Refractivity | 125.37420000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7037 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 430.30830982399993 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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| 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 = 430.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H42O4.
