(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C23H28OS — CID 54089575

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccs3)=CC[C@@H]12
InChIInChI=1S/C23H28OS/c1-22-11-9-16(24)14-15(22)5-6-17-18-7-8-20(21-4-3-13-25-21)23(18,2)12-10-19(17)22/h3-5,8,13,17-19H,6-7,9-12,14H2,1-2H3/t17-,18-,19-,22-,23-/m0/s1
InChIKeyMSXCJZGCNBCMNA-PTRTWWQBSA-N
MW352.54 g/mol
LogP6.27
Rot. Bonds1

About (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 54089575) has the molecular formula C23H28OS and a molecular weight of 352.54 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID54089575
Molecular FormulaC23H28OS
Molecular Weight352.54 g/mol
Exact Mass352.19
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccs3)=CC[C@@H]12
InChIInChI=1S/C23H28OS/c1-22-11-9-16(24)14-15(22)5-6-17-18-7-8-20(21-4-3-13-25-21)23(18,2)12-10-19(17)22/h3-5,8,13,17-19H,6-7,9-12,14H2,1-2H3/t17-,18-,19-,22-,23-/m0/s1
InChIKeyMSXCJZGCNBCMNA-PTRTWWQBSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 174296687
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496
(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
CID 57079013
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-oxiran-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102011611
(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90780453
(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165070480
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11280982
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 56607233
2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile
CID 91245244
10,13-dimethyl-1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 18978440

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 54089575) is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccs3)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MSXCJZGCNBCMNA-PTRTWWQBSA-N. The full InChI is InChI=1S/C23H28OS/c1-22-11-9-16(24)14-15(22)5-6-17-18-7-8-20(21-4-3-13-25-21)23(18,2)12-10-19(17)22/h3-5,8,13,17-19H,6-7,9-12,14H2,1-2H3/t17-,18-,19-,22-,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 352.54 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 54089575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).