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

C26H32O2S — CID 15673976

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H32O2S/c1-25-15-13-23(27)19(16-29-17-6-4-3-5-7-17)21(25)9-8-18-20-10-11-24(28)26(20,2)14-12-22(18)25/h3-7,18,20,22H,8-16H2,1-2H3/t18-,20-,22-,25-,26-/m0/s1
InChIKeyUOVKWFSUIIXOHN-ABNAAPPCSA-N
MW408.61 g/mol
LogP6.25
Rot. Bonds3

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

(8R,9S,10R,13S,14S)-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 15673976) has the molecular formula C26H32O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-4-(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,14S)-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID15673976
Molecular FormulaC26H32O2S
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H32O2S/c1-25-15-13-23(27)19(16-29-17-6-4-3-5-7-17)21(25)9-8-18-20-10-11-24(28)26(20,2)14-12-22(18)25/h3-7,18,20,22H,8-16H2,1-2H3/t18-,20-,22-,25-,26-/m0/s1
InChIKeyUOVKWFSUIIXOHN-ABNAAPPCSA-N
XLogP6.25
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 ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-4-(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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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-(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,14S)-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 15673976) is (8R,9S,10R,13S,14S)-10,13-dimethyl-4-(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,14S)-10,13-dimethyl-4-(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,14S)-10,13-dimethyl-4-(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(CSc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is UOVKWFSUIIXOHN-ABNAAPPCSA-N. The full InChI is InChI=1S/C26H32O2S/c1-25-15-13-23(27)19(16-29-17-6-4-3-5-7-17)21(25)9-8-18-20-10-11-24(28)26(20,2)14-12-22(18)25/h3-7,18,20,22H,8-16H2,1-2H3/t18-,20-,22-,25-,26-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-(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 6.25, 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,14S)-10,13-dimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 15673976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).