Basic information
- CAS
1061-54-7- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1- InChIKey
CZCROZIJKBXZDP-IKEOEMBBSA-N- Molecular formula
- C29H44O4
- Average molar mass
- 456.7 g/mol
- Monoisotopic mass
- 456.32395988
Names & identifiers
- Preferred name
- Diosgenin acetate
- IUPAC
- [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
- English name
- (20R,25R)-spirost-5-en-3beta-yl acetate
- Molecular formula
- C29H44O4
- Molecular weight
- 456.66
Names & synonyms
Diosgenin acetate1061-54-7UNII-PEK7912LLCPEK7912LLCEINECS 213-897-0Spirost-5-en-3-ol, acetate, (3.beta.,25R)-NSC 15490NSC-15490RefChem:134559Spirost-5-en-3-ol, acetate, (3beta,25R)-213-897-0(20R,25R)-Spirost-5-en-3beta-yl acetate
Show more names
(25R)-Spirost-5-en-3β-ol acetate(25R)-3β-Acetoxy-spirostane-5-ene(20R,25R)-spirost-5-en-3?-yl acetateSpirost-5-en-3-ol, acetate, (3β,25R)-16-Dehydropregnenolone Acetate Impurity G16-Dehydro Pregnenolone Acetate Impurity 4
(4S,5'R,6AR,6BS,8AS,8BR,9S,10R,11AS,12AS,12BS)-5',6A,8A,9-TETRAMETHYL-1,3,3',4,4',5,5',6,6A,6B,6',7,8,8A,8B,9,11A,12,12A,12B-ICOSAHYDROSPIRO[NAPHTHO[2',1':4,5]INDENO[2,1-B]FURAN-10,2'-PYRAN]-4-YL ACETATE[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate(25R)-Spirost-5-en-3beta-ol acetateSCHEMBL6824138CHEMBL1915881DTXSID20909920(25R)-Spirost-5-en-3beta-yl acetate[(1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-Tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 851
Physicochemical properties
- Melting point
- 196 · 196-198 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 535.8 · 535.8±50.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- FDA UNII
- 7912 LLC · PEK7912LLC
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers6 total
上海科骊科生物技术有限公司021-34975789 18721102763 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
上海朗旭生物科技有限公司+86-021-50800795 13816874662 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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