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

C21H28O2S — CID 158116201

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=CC=S=O)CC[C@@H]12
InChIInChI=1S/C21H28O2S/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-24-23)5-3-15-13-16(22)7-10-21(15,19)2/h9,12-13,17-19H,3-8,10-11H2,1-2H3/t17-,18-,19-,20+,21-/m0/s1
InChIKeyFRAMWPUEQRUZQT-FCMAGTKHSA-N
MW344.52 g/mol
LogP4.46
Rot. Bonds1

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

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 158116201) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID158116201
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=CC=S=O)CC[C@@H]12
InChIInChI=1S/C21H28O2S/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-24-23)5-3-15-13-16(22)7-10-21(15,19)2/h9,12-13,17-19H,3-8,10-11H2,1-2H3/t17-,18-,19-,20+,21-/m0/s1
InChIKeyFRAMWPUEQRUZQT-FCMAGTKHSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9R,10S,13R,14R,17Z)-10,13-dimethyl-17-prop-2-enylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125028473
(8R,9R,10R,13R,14R,17Z)-10,13-dimethyl-17-prop-2-enylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124921630
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118179615
(10R,13S,17Z)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58830757
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9R,10R,13S,14S)-16-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68524629
(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67025761
(8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 13215786
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 54418754
(8R,9S,14S)-13-ethynyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22799606

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 158116201) is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=CC=S=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is FRAMWPUEQRUZQT-FCMAGTKHSA-N. The full InChI is InChI=1S/C21H28O2S/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-24-23)5-3-15-13-16(22)7-10-21(15,19)2/h9,12-13,17-19H,3-8,10-11H2,1-2H3/t17-,18-,19-,20+,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 344.52 g/mol, XLogP of 4.46, 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-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 158116201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).