estradiol valerate
C₂₃H₃₂O₃·356.500 g/mol·CID 13791
IUPAC: [(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
Also known as: 979-32-8, Estradiol 17-valerate, Delestrogen, Climaval, Oestradiol valerate (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
356.500g/mol
Exact Mass
356.235145Da
Monoisotopic Mass
356.235145Da
XLogP
6.0
Polar Surface Area
46.5Ų
Complexity
518
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
3
Rotatable Bonds
5
Heavy Atoms
26
Stereo Centers
5
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 356.5 g/mol
MW ≤ 500
✗ 6.0
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
GHS Hazard Classification
Danger
Hazards
H302Harmful if swallowedH312Harmful in contact with skinH332Harmful if inhaledH351Suspected of causing cancerH360May damage fertility or the unborn child
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
Isomers8 compounds with formula C₂₃H₃₂O₃
[(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
CID 92855 · 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