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

C28H36O2S — CID 15679150

IUPAC(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(C)O)[C@@]2(C)CCC(=O)C(CSc3ccccc3)=C12
InChIInChI=1S/C28H36O2S/c1-18-16-20-22(10-14-27(3)23(20)11-15-28(27,4)30)26(2)13-12-24(29)21(25(18)26)17-31-19-8-6-5-7-9-19/h5-9,20,22-23,30H,1,10-17H2,2-4H3/t20-,22+,23+,26-,27+,28+/m1/s1
InChIKeyWOUYCKMPKQEXCV-WDNKYEESSA-N
MW436.66 g/mol
LogP6.60
Rot. Bonds3

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

(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 15679150) has the molecular formula C28H36O2S and a molecular weight of 436.66 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID15679150
Molecular FormulaC28H36O2S
Molecular Weight436.66 g/mol
Exact Mass436.24
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(C)O)[C@@]2(C)CCC(=O)C(CSc3ccccc3)=C12
InChIInChI=1S/C28H36O2S/c1-18-16-20-22(10-14-27(3)23(20)11-15-28(27,4)30)26(2)13-12-24(29)21(25(18)26)17-31-19-8-6-5-7-9-19/h5-9,20,22-23,30H,1,10-17H2,2-4H3/t20-,22+,23+,26-,27+,28+/m1/s1
InChIKeyWOUYCKMPKQEXCV-WDNKYEESSA-N
XLogP6.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 15679150) is (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(C)O)[C@@]2(C)CCC(=O)C(CSc3ccccc3)=C12.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WOUYCKMPKQEXCV-WDNKYEESSA-N. The full InChI is InChI=1S/C28H36O2S/c1-18-16-20-22(10-14-27(3)23(20)11-15-28(27,4)30)26(2)13-12-24(29)21(25(18)26)17-31-19-8-6-5-7-9-19/h5-9,20,22-23,30H,1,10-17H2,2-4H3/t20-,22+,23+,26-,27+,28+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 436.66 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-6-methylidene-4-(phenylsulfanylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15679150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).