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

C26H32O2S — CID 90655719

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

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

(7R,8R,9S,10R,13S,14S)-7-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 90655719) has the molecular formula C26H32O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-7-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(7R,8R,9S,10R,13S,14S)-7-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID90655719
Molecular FormulaC26H32O2S
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Name(7R,8R,9S,10R,13S,14S)-7-benzylsulfanyl-10,13-dimethyl-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](SCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H32O2S/c1-25-12-10-19(27)14-18(25)15-22(29-16-17-6-4-3-5-7-17)24-20-8-9-23(28)26(20,2)13-11-21(24)25/h3-7,14,20-22,24H,8-13,15-16H2,1-2H3/t20-,21-,22+,24-,25-,26-/m0/s1
InChIKeyJRMDCZYZYPIPIQ-BIUJGKDFSA-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 (7R,8R,9S,10R,13S,14S)-7-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 (7R,8R,9S,10R,13S,14S)-7-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 (7R,8R,9S,10R,13S,14S)-7-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 90655719) is (7R,8R,9S,10R,13S,14S)-7-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 (7R,8R,9S,10R,13S,14S)-7-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 (7R,8R,9S,10R,13S,14S)-7-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@]12CCC(=O)C=C1C[C@@H](SCc1ccccc1)[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)-7-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 JRMDCZYZYPIPIQ-BIUJGKDFSA-N. The full InChI is InChI=1S/C26H32O2S/c1-25-12-10-19(27)14-18(25)15-22(29-16-17-6-4-3-5-7-17)24-20-8-9-23(28)26(20,2)13-11-21(24)25/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 (7R,8R,9S,10R,13S,14S)-7-benzylsulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(7R,8R,9S,10R,13S,14S)-7-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 (7R,8R,9S,10R,13S,14S)-7-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 90655719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).