16-Dehydropregnenolone acetate
C₂₃H₃₂O₃·356.500 g/mol·CID 92855
IUPAC: [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Also known as: 979-02-2, Dehydropregnenolone acetate, 16,17-Didehydropregnenolone acetate, DTXSID8057857, 832VMW7ZGC (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
356.500g/mol
Exact Mass
356.235145Da
Monoisotopic Mass
356.235145Da
XLogP
4.5
Polar Surface Area
43.4Ų
Complexity
702
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
3
Heavy Atoms
26
Stereo Centers
6
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 356.5 g/mol
MW ≤ 500
✓ 4.5
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H360May damage fertility or the unborn childH362May cause harm to breast-fed childrenH373May causes damage to organs through prolonged or repeated exposureH410Very toxic to aquatic life with long lasting effects
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1
Isomers8 compounds with formula C₂₃H₃₂O₃
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 13791 · 356.5 g/mol
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 198013 · 356.5 g/mol
4,5-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 131752742 · 356.5 g/mol
2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 10405997 · 356.5 g/mol
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 14589394 · 356.5 g/mol
3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one
CID 155773719 · 356.5 g/mol
4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317379 · 356.5 g/mol
[3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxyphenyl] acetate
CID 11268298 · 356.5 g/mol