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Molecule
(17Β)-3-(Cyclopentyloxy)-17-Methylandrosta-3,5-Dien-17-Ol
CAS: 67-81-2 · C25H38O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67-81-2
- Molecular Formula
- C25H38O2
- Molecular Mass
- 370.58 g/mol
Identifiers
CAS Registry Number
67-81-2
SMILES
C[C@]12CCC(OC3CCCC3)=CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChI Key
ZUBDXGHKAAMAAA-RFXJPFPRSA-N
InChI
InChI=1S/C25H38O2/c1-23-13-10-19(27-18-6-4-5-7-18)16-17(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h8,16,18,20-22,26H,4-7,9-15H2,1-3H3/t20-,21+,22+,23+,24+,25+/m1/s1
Names and Synonyms
- (17Β)-3-(Cyclopentyloxy)-17-Methylandrosta-3,5-Dien-17-Ol Synonym
- Androsta-3,5-dien-17-ol, 3-(cyclopentyloxy)-17-methyl-, (17β)- Synonym
- Androsta-3,5-dien-17β-ol, 3-(cyclopentyloxy)-17-methyl- Synonym
- (17β)-3-(Cyclopentyloxy)-17-methylandrosta-3,5-dien-17-ol Synonym
- 3-(Cyclopentyloxy)-17-methyl-androsta-3,5-dien-17β-ol Synonym
- 17α-Methyltestosterone 3-cyclopentyl enol ether Synonym
- Penmestrol Synonym
- Pandrocine Synonym
- RP 12222 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.58 g/mol | CAS Common Chemistry |
| 370.57700000000017 g/mol | RDKit | |
| 370.577 g/mol | RDKit | |
| Canonical SMILES | OC1(C)CCC2C3CC=C4C=C(OC5CCCC5)CCC4(C)C3CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C25H38O2/c1-23-13-10-19(27-18-6-4-5-7-18)16-17(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h8,16,18,20-22,26H,4-7,9-15H2,1-3H3/t20-,21+,22+,23+,24+,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUBDXGHKAAMAAA-RFXJPFPRSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | (17β)-3-(Cyclopentyloxy)-17-methylandrosta-3,5-dien-17-ol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 6.153200000000008 | RDKit |
| 6.1532 | RDKit | |
| Molar Refractivity | 109.13380000000008 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.84 | RDKit |
| Exact Mass | 370.287180456 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 |
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200 ppm
180
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20
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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 = 370.58 g/mol. Edit any field — others recompute live.
