(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

C31H34O3S — CID 10368162

IUPAC(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
SMILESC[C@]12CCC(=O)C(Oc3ccccc3)=C1C[C@@H](Sc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H34O3S/c1-30-18-16-25(32)29(34-20-9-5-3-6-10-20)24(30)19-26(35-21-11-7-4-8-12-21)28-22-13-14-27(33)31(22,2)17-15-23(28)30/h3-12,22-23,26,28H,13-19H2,1-2H3/t22-,23-,26+,28-,30+,31-/m0/s1
InChIKeyCPKALGQGRVBNFS-CASIDSAGSA-N
MW486.68 g/mol
LogP7.26
Rot. Bonds4

About (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

(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 (PubChem CID 10368162) has the molecular formula C31H34O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10368162
Molecular FormulaC31H34O3S
Molecular Weight486.68 g/mol
Exact Mass486.22
IUPAC Name(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
SMILESC[C@]12CCC(=O)C(Oc3ccccc3)=C1C[C@@H](Sc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H34O3S/c1-30-18-16-25(32)29(34-20-9-5-3-6-10-20)24(30)19-26(35-21-11-7-4-8-12-21)28-22-13-14-27(33)31(22,2)17-15-23(28)30/h3-12,22-23,26,28H,13-19H2,1-2H3/t22-,23-,26+,28-,30+,31-/m0/s1
InChIKeyCPKALGQGRVBNFS-CASIDSAGSA-N
XLogP7.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=O)C(Oc3ccccc3)=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-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is CPKALGQGRVBNFS-CASIDSAGSA-N. The full InChI is InChI=1S/C31H34O3S/c1-30-18-16-25(32)29(34-20-9-5-3-6-10-20)24(30)19-26(35-21-11-7-4-8-12-21)28-22-13-14-27(33)31(22,2)17-15-23(28)30/h3-12,22-23,26,28H,13-19H2,1-2H3/t22-,23-,26+,28-,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.68 g/mol, XLogP of 7.26, 4 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)-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 is sourced from PubChem (CID 10368162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).