Basic information
- CAS
560-62-3- Standard SMILES
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@]12O- InChIKey
SNMVJSSWZSJOGL-PLOWYNNNSA-N- Molecular formula
- C19H26O3
- Average molar mass
- 302.4 g/mol
- Monoisotopic mass
- 302.18819469
Overview
9alpha-hydroxyandrost-4-en-3,17-dione is a 3-oxo-4-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17 and a hydroxy group at position 9. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 9-hydroxy steroid. It is functionally related to an androst-4-ene-3,17-dione.
Names & identifiers
- Preferred name
- 9alpha-Hydroxyandrost-4-ene-3,17-dione
- IUPAC
- (8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
- English name
- 9-hydroxy-4-androstene-3,17-dione
- Molecular formula
- C19H26O3
- Molecular weight
- 302.41
Names & synonyms
560-62-39-Hydroxy-4-androstene-3,17-dioneAndrost-4-ene-3,17-dione, 9-hydroxy-9alpha-Hydroxyandrostenedione9alpha-hydroxyandrost-4-ene-3,17-dione9-OH-ADVL5PS7G5VPRefChem:5499209 alpha-hydroxyandrostenedione9 alpha-hydroxy-4-androstene-3,17-dione9 alpha-hydroxyandrost-4-ene-3,17-dione611-349-9
Show more names
9-OHAD9α-OH-4ADEnzastaurin Impurity 79-hydroxy-4-androstene-39-ALPHAHYDROXYANDROSTENEDIONE-Hydroxyandrost-4-ene-3,17-dione9α-hydroxyandrost-4-en-3,17-dione
9alpha-Hydroxy-4-androstene-3,17-dioneMFCD00232925(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione(8S,9R,10S,13S,14S)-9-Hydroxy-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione9?-Hydroxyandrost-4-ene-3,17-dione9alpha-hydroxyandrost-4-en-3,17-dione(8S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione9-hydroxyandrost-4-ene-3,17-dione
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Melting point
- 222 · 222-223.5 °C
- Boiling point
- 470.3 · 470.3±45.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 14.17 · 14.17±0.60(Predicted)
- InChI
- InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
- InChIKey
- SNMVJSSWZSJOGL-PLOWYNNNSA-N
- SMILES
- C1(=O)C=C2[C@](C)(CC1)[C@]1(O)[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)CC3)CC2
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H351-H360-H362
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P201-P260-P263-P264-P270-P308+P313-P201-P202-P281-P308+P313-P405-P501
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P263, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 29-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11153
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- Hazard statements
- H302-H351-H360-H362
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P201-P260-P263-P264-P270-P308+P313-P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Applications
Uses9α-Hydroxyandrost-4-ene-3,17-dione is an used in the manufacture of highly effective fluorinated anti-inflammatory remedies.
Suppliers100 total
山东玖玥生物科技有限公司15553333686
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
湖北海克斯生化有限公司17362916295; 17362916295 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
湖北研科时代科技有限公司
Related reactions
28 records
Compound notes
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