(8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C20H26O2S — CID 174315117

IUPAC(8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](CCS)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C20H26O2S/c1-20-11-13(8-9-23)19-15-5-3-14(21)10-12(15)2-4-16(19)17(20)6-7-18(20)22/h10,13,16-17,23H,2-9,11H2,1H3/t13-,16-,17-,20-/m0/s1
InChIKeyCYLSKIUCALKOSM-FDRFZEDHSA-N
MW330.49 g/mol
LogP4.31
Rot. Bonds2

About (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 174315117) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID174315117
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name(8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](CCS)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C20H26O2S/c1-20-11-13(8-9-23)19-15-5-3-14(21)10-12(15)2-4-16(19)17(20)6-7-18(20)22/h10,13,16-17,23H,2-9,11H2,1H3/t13-,16-,17-,20-/m0/s1
InChIKeyCYLSKIUCALKOSM-FDRFZEDHSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10525399
(8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 143531191
(8S,11R,13S,14S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 59204353
6-[(8S,11S,13S,14S)-3-(diaminomethylidenehydrazinylidene)-13-methyl-17-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]hexanoic acid
CID 70132629
(8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 59204333
11,13,17-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 170027256
8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate
CID 21138129
11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid
CID 14878647
(13S)-17-ethenylidene-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59958323
(8S,11R,13S,14R,17E)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropylidene)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67877369
(8S,11R,14S,17R)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67625523
(8S,11R,13S,14S)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145492970

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 174315117) is (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12C[C@H](CCS)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is CYLSKIUCALKOSM-FDRFZEDHSA-N. The full InChI is InChI=1S/C20H26O2S/c1-20-11-13(8-9-23)19-15-5-3-14(21)10-12(15)2-4-16(19)17(20)6-7-18(20)22/h10,13,16-17,23H,2-9,11H2,1H3/t13-,16-,17-,20-/m0/s1.
What are the key properties of (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 330.49 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 174315117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).