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

C25H30O2S — CID 15250744

IUPAC(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C[C@@H](Sc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H30O2S/c1-24-12-10-17(26)14-16(24)15-21(28-18-6-4-3-5-7-18)23-19-8-9-22(27)25(19,2)13-11-20(23)24/h3-7,14,19-21,23H,8-13,15H2,1-2H3/t19-,20-,21+,23-,24-,25-/m0/s1
InChIKeyZSWNULGLLRDKKW-RGJWXQDMSA-N
MW394.58 g/mol
LogP5.86
Rot. Bonds2

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

(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 15250744) has the molecular formula C25H30O2S and a molecular weight of 394.58 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-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)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID15250744
Molecular FormulaC25H30O2S
Molecular Weight394.58 g/mol
Exact Mass394.20
IUPAC Name(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C[C@@H](Sc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H30O2S/c1-24-12-10-17(26)14-16(24)15-21(28-18-6-4-3-5-7-18)23-19-8-9-22(27)25(19,2)13-11-20(23)24/h3-7,14,19-21,23H,8-13,15H2,1-2H3/t19-,20-,21+,23-,24-,25-/m0/s1
InChIKeyZSWNULGLLRDKKW-RGJWXQDMSA-N
XLogP5.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-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)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 15250744) is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-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)-10,13-dimethyl-7-phenylsulfanyl-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)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is ZSWNULGLLRDKKW-RGJWXQDMSA-N. The full InChI is InChI=1S/C25H30O2S/c1-24-12-10-17(26)14-16(24)15-21(28-18-6-4-3-5-7-18)23-19-8-9-22(27)25(19,2)13-11-20(23)24/h3-7,14,19-21,23H,8-13,15H2,1-2H3/t19-,20-,21+,23-,24-,25-/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 394.58 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 15250744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).