Spirost-5-en-3-yl acetate
Basic information
- CAS
1061-54-7- Standard SMILES
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1- InChIKey
CZCROZIJKBXZDP-UHFFFAOYSA-N- Molecular formula
- C29H44O4
- Average molar mass
- 456.7 g/mol
- Monoisotopic mass
- 456.32395988
Names & identifiers
- Preferred name
- Spirost-5-en-3-yl acetate
- IUPAC
- (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
Spirost-5-en-3-yl acetateNSC154905,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),.0,.0(1)(3),(1)]icosan]-18'-en-16'-yl acetateC29H44O4DIOSGENIN, ACETATEOprea1_185065Spirost-5-en-3-yl acetate #Neodiosgenin(3.beta.,25S) acetateSTL146321AKOS000635188VS-09130ST50232947
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)-(20R,25R)-spirost-5-en-3beta-yl acetate16-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
(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(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-tetrahydropyran]-16-yl) acetate3,13,15,19-tetramethyl-11-oxaspiro[2H-3,4,5,6-tetrahydropyran-6,6'-pentacyclo[ 10.8.0.0<2,9>.0<4,8>.0<13,18>]icosane]-24-en-22-yl acetate5,7',9',13'-TETRAMETHYL-5'-OXASPIRO[OXANE-2,6'-PENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOSAN]-18'-EN-16'-YL ACETATE5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-16'-yl acetate
Database identifiers
- CAS
1061-54-7- PubChem CID
- 225768
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
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
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
Related reactions
1 records
Compound notes
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