(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C28H32O2S — CID 13278723

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)C[C@@]21C
InChIInChI=1S/C28H32O2S/c1-4-14-28(30)15-13-25-23-11-7-19-16-20(29)8-12-22(19)26(23)24(17-27(25,28)2)18-5-9-21(31-3)10-6-18/h5-6,9-10,16,23-25,30H,7-8,11-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1
InChIKeyHOENTPHQBWBCJB-WKWWZUSTSA-N
MW432.63 g/mol
LogP6.06
Rot. Bonds2

About (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 13278723) has the molecular formula C28H32O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID13278723
Molecular FormulaC28H32O2S
Molecular Weight432.63 g/mol
Exact Mass432.21
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)C[C@@]21C
InChIInChI=1S/C28H32O2S/c1-4-14-28(30)15-13-25-23-11-7-19-16-20(29)8-12-22(19)26(23)24(17-27(25,28)2)18-5-9-21(31-3)10-6-18/h5-6,9-10,16,23-25,30H,7-8,11-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1
InChIKeyHOENTPHQBWBCJB-WKWWZUSTSA-N
XLogP6.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 13278723) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HOENTPHQBWBCJB-WKWWZUSTSA-N. The full InChI is InChI=1S/C28H32O2S/c1-4-14-28(30)15-13-25-23-11-7-19-16-20(29)8-12-22(19)26(23)24(17-27(25,28)2)18-5-9-21(31-3)10-6-18/h5-6,9-10,16,23-25,30H,7-8,11-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 432.63 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 13278723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).