(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C19H24O4S — CID 11772428

IUPAC(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4cc(S(C)(=O)=O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H24O4S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(10-14(11)12)24(2,22)23/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChIKeyXNXSFHYWCMGLJS-QPWUGHHJSA-N
MW348.46 g/mol
LogP3.22
Rot. Bonds1

About (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 11772428) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID11772428
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4cc(S(C)(=O)=O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H24O4S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(10-14(11)12)24(2,22)23/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChIKeyXNXSFHYWCMGLJS-QPWUGHHJSA-N
XLogP3.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 11772428) is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4cc(S(C)(=O)=O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is XNXSFHYWCMGLJS-QPWUGHHJSA-N. The full InChI is InChI=1S/C19H24O4S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(10-14(11)12)24(2,22)23/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 348.46 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11772428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).