(7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C26H32O3S — CID 90672190

IUPAC(7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOc1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1
InChIInChI=1S/C26H32O3S/c1-25-12-10-17(27)14-16(25)15-22(30-19-6-4-18(29-3)5-7-19)24-20-8-9-23(28)26(20,2)13-11-21(24)25/h4-7,14,20-22,24H,8-13,15H2,1-3H3/t20-,21-,22+,24-,25-,26-/m0/s1
InChIKeyNBHRMDBTHQGGPL-BIUJGKDFSA-N
MW424.61 g/mol
LogP5.87
Rot. Bonds3

About (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 90672190) has the molecular formula C26H32O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID90672190
Molecular FormulaC26H32O3S
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name(7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOc1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1
InChIInChI=1S/C26H32O3S/c1-25-12-10-17(27)14-16(25)15-22(30-19-6-4-18(29-3)5-7-19)24-20-8-9-23(28)26(20,2)13-11-21(24)25/h4-7,14,20-22,24H,8-13,15H2,1-3H3/t20-,21-,22+,24-,25-,26-/m0/s1
InChIKeyNBHRMDBTHQGGPL-BIUJGKDFSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(7R,8R,9S,10R,13S,14S)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 90655718
(R)-10,13-Dimethyl-4-phenoxy-7-phenylsulfanyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 10051115
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10368162
4-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 44369934
(8R,9S,13S,14S)-3-(4-methoxyphenyl)sulfanyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138972452
(8R,9S,10S,13S,14S)-3-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 178251311
7-methoxy-11a-methyl-3,3a,3b,4,9b,10,11,11a-octahydroindeno[4,5-c]thiochromen-1(2H)-one
CID 11841571
1-(1-Adamantyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 22136400
(5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67633197
(8S,9R,10S,13R,14S)-10,13-dimethyl-16-(4-methylsulfanylphenoxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67633198
(3aS,3bR,4R,9aR,9bS,11aS)-4-(4-methoxyphenyl)sulfanyl-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
CID 67746004
(5S,6R,8S,9S,10R,13S,14S)-6-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 141825916

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 90672190) is (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is COc1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is NBHRMDBTHQGGPL-BIUJGKDFSA-N. The full InChI is InChI=1S/C26H32O3S/c1-25-12-10-17(27)14-16(25)15-22(30-19-6-4-18(29-3)5-7-19)24-20-8-9-23(28)26(20,2)13-11-21(24)25/h4-7,14,20-22,24H,8-13,15H2,1-3H3/t20-,21-,22+,24-,25-,26-/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 424.61 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-7-(4-methoxyphenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 90672190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).