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

C26H32O2S — CID 90672036

IUPAC(1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@]12C(=CC(=O)C[C@@H]1SCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H32O2S/c1-25-13-12-22-20(21(25)10-11-23(25)28)9-8-18-14-19(27)15-24(26(18,22)2)29-16-17-6-4-3-5-7-17/h3-7,14,20-22,24H,8-13,15-16H2,1-2H3/t20-,21-,22-,24-,25-,26-/m0/s1
InChIKeyGZUXMTJGTHSCFF-UWBSNJKQSA-N
MW408.61 g/mol
LogP6.00
Rot. Bonds3

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

(1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 90672036) has the molecular formula C26H32O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-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(1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID90672036
Molecular FormulaC26H32O2S
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Name(1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@]12C(=CC(=O)C[C@@H]1SCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H32O2S/c1-25-13-12-22-20(21(25)10-11-23(25)28)9-8-18-14-19(27)15-24(26(18,22)2)29-16-17-6-4-3-5-7-17/h3-7,14,20-22,24H,8-13,15-16H2,1-2H3/t20-,21-,22-,24-,25-,26-/m0/s1
InChIKeyGZUXMTJGTHSCFF-UWBSNJKQSA-N
XLogP6.00
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 ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-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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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-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 (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 90672036) is (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-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 (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-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 (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@@]12C(=CC(=O)C[C@@H]1SCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is GZUXMTJGTHSCFF-UWBSNJKQSA-N. The full InChI is InChI=1S/C26H32O2S/c1-25-13-12-22-20(21(25)10-11-23(25)28)9-8-18-14-19(27)15-24(26(18,22)2)29-16-17-6-4-3-5-7-17/h3-7,14,20-22,24H,8-13,15-16H2,1-2H3/t20-,21-,22-,24-,25-,26-/m0/s1.
What are the key properties of (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-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 408.61 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10R,13S,14S)-1-benzylsulfanyl-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 90672036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).