[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

C23H30O3S — CID 142863266

IUPAC[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CCC2C3CCC4=CC(=S)CCC4(C)C3=CCC12C
InChIInChI=1S/C23H30O3S/c1-14(24)26-13-21(25)20-7-6-18-17-5-4-15-12-16(27)8-10-22(15,2)19(17)9-11-23(18,20)3/h9,12,17-18,20H,4-8,10-11,13H2,1-3H3
InChIKeyFGEAEXCPMWTDGU-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.99
Rot. Bonds3

About [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (PubChem CID 142863266) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
PubChem CID142863266
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CCC2C3CCC4=CC(=S)CCC4(C)C3=CCC12C
InChIInChI=1S/C23H30O3S/c1-14(24)26-13-21(25)20-7-6-18-17-5-4-15-12-16(27)8-10-22(15,2)19(17)9-11-23(18,20)3/h9,12,17-18,20H,4-8,10-11,13H2,1-3H3
InChIKeyFGEAEXCPMWTDGU-UHFFFAOYSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
acetyl 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 90980285
(8S,10S,13S,14S,17S)-17-[2-chloro-1-(hydroxymethoxy)ethenyl]-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57186090
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
CID 123963536
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271735
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143915274
(10S,13S)-17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;ethane;2-methylprop-1-ene
CID 143915269
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate
CID 56984845
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740

Frequently Asked Questions

What is the IUPAC name of [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (CID 142863266) is [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=S)CCC4(C)C3=CCC12C.
What is the InChIKey of [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The InChIKey is FGEAEXCPMWTDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3S/c1-14(24)26-13-21(25)20-7-6-18-17-5-4-15-12-16(27)8-10-22(15,2)19(17)9-11-23(18,20)3/h9,12,17-18,20H,4-8,10-11,13H2,1-3H3.
What are the key properties of [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate has a molecular weight of 386.56 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 142863266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).