Basic information
- CAS
1449-61-2- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1- InChIKey
VVSMJVQHDZUPIL-XFKPDKBWSA-N- Molecular formula
- C21H28O4
- Average molar mass
- 344.4 g/mol
Overview
See also: WLP40 (FDA NDC: 62185-0056) (component of); Professional Weight Support (FDA NDC: 43742-1531) (component of); Metabolism Manager (FDA NDC: 72198-0004) (component of) ... View More ...
Names & identifiers
- Preferred name
- 7-Oxodehydroepiandrosterone 3-acetate
- IUPAC
- [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- Androst-5-en-3-ol-7,17-dione acetate
- Molecular formula
- C21H28O4
- Molecular weight
- 344.45
Names & synonyms
1449-61-27-Keto naturalean7-Oxo-dhea-acetate7-Oxodehydroepiandrosterone 3-acetateAndrost-5-ene-7,17-dione, 3-(acetyloxy)-, (3beta)-3beta-acetoxyandrost-5-ene-7,17-dione7-Oxodehydroepiandrosterone acetate84RQ0XOM11J793.891HNSC-134911UNII-84RQ0XOM117-KETO-DEHYDROEPIANDROSTERONE ACETATE
Show more names
7-OXO-DHA7-KETO-DHEA7-Oxo-Dhea Acetate3-ACETYL-7-OXO-DHEA3-ACEDYL-7-KETO-DHEA3-ACETYL-7-KETO-DHEA17-Dioxoandrost-5-en-3-yl acetate7-0xodehydroepiandrosteroneacetate5-Androsten-3--ol-7,17-dioneacetate7,17-dioxoandrost-5-en-3-yl acetate
3.BETA.-ACETOXYANDROST-5-ENE-7,17-DIONEAndrost-5-ene-7,17-dione, 3beta-hydroxy-, acetate7-KETO-DEHYDROEPIANDROSTERONE ACETATE [WHO-DD]ANDROST-5-ENE-7,17-DIONE, 3.BETA.-HYDROXY-, ACETATEANDROST-5-ENE-7,17-DIONE, 3-(ACETYLOXY)-, (3.BETA.)-RefChem:199195Androst-5-en-3-ol-7,17-dione acetateMFCD00198501
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 677
Physicochemical properties
- Melting point
- 184.5 · 184.5-187.5 °C
- Boiling point
- 479.6 · 479.6±45.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14-,15-,16-,19-,20-,21-/s3
- InChIKey
- VVSMJVQHDZUPIL-XHRCOXFGNA-N
- SMILES
- [C@@]12([H])C(=O)C=C3C[C@@H](OC(=O)C)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(CC[C@@]21[H])=O |&1:0,7,14,16,20,25,r|
- CAS DataBase Reference
- 1449 · 1449-61-2(CAS DataBase Reference)
- FDA UNII
- 84 RQ0XOM11 · 84RQ0XOM11
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses7-Keto Naturalean is a reactant used in the synthesis of C19-steroidal androgen receptor modulators for potential treatment of prostate cancer.
Upstream & downstream products
Downstream products
Suppliers77 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Hebei shuoxi biotechnology co. LTD+8613081092107
上海纽雀客生物科技有限公司13916276291 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Handan City Zechi trading Co., LTD+86-19003396151 · [email protected]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]
Related reactions
6 records
Compound notes
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