(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
C₂₁H₃₀O₂·314.500 g/mol·CID 5994
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
314.500g/mol
Exact Mass
314.224580Da
Monoisotopic Mass
314.224580Da
XLogP
3.9
Polar Surface Area
34.1Ų
Complexity
589
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
2
Rotatable Bonds
1
Heavy Atoms
23
Stereo Centers
6
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 314.5 g/mol
MW ≤ 500
✓ 3.9
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H350May cause cancerH351Suspected of causing cancerH360May damage fertility or the unborn childH361Suspected of damaging fertility or the unborn childH362May cause harm to breast-fed childrenH410Very toxic to aquatic life with long lasting effects
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1