(8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C21H32S — CID 67741696

IUPAC(8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCSCC[C@]12CCCC=C1CC[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C21H32S/c1-20-11-5-7-18(20)17-9-8-16-6-3-4-12-21(16,14-15-22-2)19(17)10-13-20/h6,10,17-18H,3-5,7-9,11-15H2,1-2H3/t17-,18-,20-,21+/m0/s1
InChIKeyVNUOEHFIYAQJHF-JYAXBFRTSA-N
MW316.55 g/mol
LogP6.38
Rot. Bonds3

About (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 67741696) has the molecular formula C21H32S and a molecular weight of 316.55 g/mol. Its IUPAC name is (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID67741696
Molecular FormulaC21H32S
Molecular Weight316.55 g/mol
Exact Mass316.22
IUPAC Name(8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCSCC[C@]12CCCC=C1CC[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C21H32S/c1-20-11-5-7-18(20)17-9-8-16-6-3-4-12-21(16,14-15-22-2)19(17)10-13-20/h6,10,17-18H,3-5,7-9,11-15H2,1-2H3/t17-,18-,20-,21+/m0/s1
InChIKeyVNUOEHFIYAQJHF-JYAXBFRTSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 67741696) is (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CSCC[C@]12CCCC=C1CC[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is VNUOEHFIYAQJHF-JYAXBFRTSA-N. The full InChI is InChI=1S/C21H32S/c1-20-11-5-7-18(20)17-9-8-16-6-3-4-12-21(16,14-15-22-2)19(17)10-13-20/h6,10,17-18H,3-5,7-9,11-15H2,1-2H3/t17-,18-,20-,21+/m0/s1.
What are the key properties of (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 316.55 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-13-methyl-10-(2-methylsulfanylethyl)-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 67741696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).