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

C26H32O2S — CID 154314024

IUPAC(8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC(CSc3ccccc3)[C@@H]12
InChIInChI=1S/C26H32O2S/c1-25-12-10-19(27)15-18(25)8-9-21-22(25)11-13-26(2)23(28)14-17(24(21)26)16-29-20-6-4-3-5-7-20/h3-7,15,17,21-22,24H,8-14,16H2,1-2H3/t17?,21-,22+,24+,25+,26-/m1/s1
InChIKeyCEOANWOOHMWFGE-CSEONOLXSA-N
MW408.61 g/mol
LogP6.11
Rot. Bonds3

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

(8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 154314024) has the molecular formula C26H32O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID154314024
Molecular FormulaC26H32O2S
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Name(8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC(CSc3ccccc3)[C@@H]12
InChIInChI=1S/C26H32O2S/c1-25-12-10-19(27)15-18(25)8-9-21-22(25)11-13-26(2)23(28)14-17(24(21)26)16-29-20-6-4-3-5-7-20/h3-7,15,17,21-22,24H,8-14,16H2,1-2H3/t17?,21-,22+,24+,25+,26-/m1/s1
InChIKeyCEOANWOOHMWFGE-CSEONOLXSA-N
XLogP6.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-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

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154095388
[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate
CID 70807667
(8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916803
(7S,11R)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6,14-dione
CID 143801849
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;triethoxy(phenyl)silane
CID 174906362
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56620274
4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 143128947
1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174830136
(8R,9S,10R,13S,14R,17S)-15-(aminomethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154282157
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 154314024) is (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC(CSc3ccccc3)[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is CEOANWOOHMWFGE-CSEONOLXSA-N. The full InChI is InChI=1S/C26H32O2S/c1-25-12-10-19(27)15-18(25)8-9-21-22(25)11-13-26(2)23(28)14-17(24(21)26)16-29-20-6-4-3-5-7-20/h3-7,15,17,21-22,24H,8-14,16H2,1-2H3/t17?,21-,22+,24+,25+,26-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 408.61 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14R)-10,13-dimethyl-15-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 154314024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).