Basic information
- CAS
1173-09-7- Standard SMILES
CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
LIZWBGZACPSUNY-MDXUQPGDSA-N- Molecular formula
- C24H36O4
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.26135963
Names & identifiers
- Preferred name
- 3beta,21-Dihydroxy-16alpha-methylpregn-5-en-20-one 21-acetate
- IUPAC
- [2-[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- 3beta,21-dihydroxy-16alpha-methylpregn-5-en-20-one 21-acetate
- Molecular formula
- C24H36O4
- Molecular weight
- 388.54
Names & synonyms
1173-09-73beta,21-Dihydroxy-16alpha-methylpregn-5-en-20-one 21-acetate[2-[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetateEINECS 214-633-7SCHEMBL28009522DTXSID10922385NS000447533-Hydroxy-16-methyl-20-oxopregn-5-en-21-yl acetate3beta-Hydroxy-16alpha-methyl-20-oxopregn-5-en-21-yl acetate21-(Acetyloxy)-3β-hydroxy-16α-methylpregn-5-en-20-one3β,21-dihydroxy-16α-methylpregn-5-en-20-one 21-acetatePregn-5-en-20-one, 21-(acetyloxy)-3-hydroxy-16-methyl-, (3β,16α)-
Database identifiers
- CAS
1173-09-7- PubChem CID
- 102005
- DTXSID
DTXSID10922385- EC Number
- 214-633-7
- Nikkaji
- J203.432H
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 697
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- vapor pressure
- 0.001 Pa · 0.001Pa at 25℃
- LogP
- 4.14 at · 4.14 at 25℃
- REACH Registrations
- Inactive
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationREACH registered substance: 3β,21-dihydroxy-16α-methylpregn-5-en-20-one 21-acetate (EC: 214-633-7)
Safety data
- REACH Registrations
- Inactive
Chemistry & industry
Suppliers5 total
南京兰亚化工贸易有限公司+86-25-8331-5620 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
南京克罗托鲁宁医药科技有限公司13382066392
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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