| Canonical Smiles | CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4(C)O)C |
|---|---|
| IUPAC Name | (8S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one |
| InChIKey | BFMZZSBHQOCQFQ-HTDHLNIYSA-N |
| INCHI | 1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1 |
| Isomeric SMILES | C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@]4(C)O)C |
| Molecular Weight | 300.44 |
| Reaxy-Rn | 2220654 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2220654&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Androstane steroids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Androgens and derivatives |
| Alternative Parents | 3-oxosteroids 17-hydroxysteroids Cyclohexenones Tertiary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Androgen-skeleton - 3-oxosteroid - 17-hydroxysteroid - Oxosteroid - Hydroxysteroid - Cyclohexenone - Cyclic alcohol - Tertiary alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. |
| External Descriptors | 3-hydroxy steroid |
| Refractive Index | n20D1.57 |
|---|---|
| Boil Point(°C) | 448.3° C at 760 mmHg |
| Melt Point(°C) | 164-172° C |
| Molecular Weight | 300.400 g/mol |
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 300.209 Da |
| Monoisotopic Mass | 300.209 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 601.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
