(8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C23H28O2S — CID 56682549

IUPAC(8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCc1csc([C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C23H28O2S/c1-14-11-21(26-13-14)23(25)10-8-20-19-5-3-15-12-16(24)4-6-17(15)18(19)7-9-22(20,23)2/h4,6,11-13,18-20,24-25H,3,5,7-10H2,1-2H3/t18-,19-,20+,22+,23-/m1/s1
InChIKeyYIILLTHQHVJGCZ-BQLVWXCYSA-N
MW368.54 g/mol
LogP5.51
Rot. Bonds1

About (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 56682549) has the molecular formula C23H28O2S and a molecular weight of 368.54 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID56682549
Molecular FormulaC23H28O2S
Molecular Weight368.54 g/mol
Exact Mass368.18
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCc1csc([C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C23H28O2S/c1-14-11-21(26-13-14)23(25)10-8-20-19-5-3-15-12-16(24)4-6-17(15)18(19)7-9-22(20,23)2/h4,6,11-13,18-20,24-25H,3,5,7-10H2,1-2H3/t18-,19-,20+,22+,23-/m1/s1
InChIKeyYIILLTHQHVJGCZ-BQLVWXCYSA-N
XLogP5.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(8R,9S,13S,14S,17R)-13-methyl-17-[(Z)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10267543
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone
CID 67159250
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
(8R,9S,13S,14S,17S)-17-(2-iodoethenyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57136234
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;methylsulfinylmethane
CID 139146430

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 56682549) is (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is Cc1csc([C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)c1.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is YIILLTHQHVJGCZ-BQLVWXCYSA-N. The full InChI is InChI=1S/C23H28O2S/c1-14-11-21(26-13-14)23(25)10-8-20-19-5-3-15-12-16(24)4-6-17(15)18(19)7-9-22(20,23)2/h4,6,11-13,18-20,24-25H,3,5,7-10H2,1-2H3/t18-,19-,20+,22+,23-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 368.54 g/mol, XLogP of 5.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 56682549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).