(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C28H38O2S — CID 15679152

IUPAC(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=C(CSc3ccccc3)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIInChI=1S/C28H38O2S/c1-18-16-23-20(17-31-19-8-6-5-7-9-19)24(29)12-13-26(23,2)21-10-14-27(3)22(25(18)21)11-15-28(27,4)30/h5-9,18,21-22,25,30H,10-17H2,1-4H3/t18-,21+,22+,25-,26-,27+,28+/m1/s1
InChIKeySZMCNWSFGWUIRP-FWUPEKQESA-N
MW438.68 g/mol
LogP6.68
Rot. Bonds3

About (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 15679152) has the molecular formula C28H38O2S and a molecular weight of 438.68 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID15679152
Molecular FormulaC28H38O2S
Molecular Weight438.68 g/mol
Exact Mass438.26
IUPAC Name(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=C(CSc3ccccc3)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIInChI=1S/C28H38O2S/c1-18-16-23-20(17-31-19-8-6-5-7-9-19)24(29)12-13-26(23,2)21-10-14-27(3)22(25(18)21)11-15-28(27,4)30/h5-9,18,21-22,25,30H,10-17H2,1-4H3/t18-,21+,22+,25-,26-,27+,28+/m1/s1
InChIKeySZMCNWSFGWUIRP-FWUPEKQESA-N
XLogP6.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 15679152) is (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1CC2=C(CSc3ccccc3)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is SZMCNWSFGWUIRP-FWUPEKQESA-N. The full InChI is InChI=1S/C28H38O2S/c1-18-16-23-20(17-31-19-8-6-5-7-9-19)24(29)12-13-26(23,2)21-10-14-27(3)22(25(18)21)11-15-28(27,4)30/h5-9,18,21-22,25,30H,10-17H2,1-4H3/t18-,21+,22+,25-,26-,27+,28+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 438.68 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15679152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).