[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C26H36O5S — CID 16657483

IUPAC[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](SC(C)=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H36O5S/c1-5-23(30)31-14-21(29)18-6-7-19-24-20(9-11-26(18,19)4)25(3)10-8-17(28)12-16(25)13-22(24)32-15(2)27/h12,18-20,22,24H,5-11,13-14H2,1-4H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1
InChIKeyCWSATVZOGBYWEH-IMNLCBETSA-N
MW460.64 g/mol
LogP4.91
Rot. Bonds5

About [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 16657483) has the molecular formula C26H36O5S and a molecular weight of 460.64 g/mol. Its IUPAC name is [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID16657483
Molecular FormulaC26H36O5S
Molecular Weight460.64 g/mol
Exact Mass460.23
IUPAC Name[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](SC(C)=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H36O5S/c1-5-23(30)31-14-21(29)18-6-7-19-24-20(9-11-26(18,19)4)25(3)10-8-17(28)12-16(25)13-22(24)32-15(2)27/h12,18-20,22,24H,5-11,13-14H2,1-4H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1
InChIKeyCWSATVZOGBYWEH-IMNLCBETSA-N
XLogP4.91
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

S-[(7R,8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 16657482
S-[(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 57315953
[2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate
CID 57181148
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-7-propanoylsulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] heptanoate
CID 57050514
S-[(8S,9S,10R,13S,14S,17S)-17-(2-butoxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] propanethioate
CID 57215722
[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 88602200
[(7R,8R,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12832212
S-[(9R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90660429
S-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 53485777
[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519
S-[(1R,5R)-1-methoxy-10a,12a-dimethyl-8-oxo-1-(3-oxopropyl)-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-5-yl] ethanethioate
CID 142207107
[2-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
CID 124921008

Frequently Asked Questions

What is the IUPAC name of [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 16657483) is [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](SC(C)=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is CWSATVZOGBYWEH-IMNLCBETSA-N. The full InChI is InChI=1S/C26H36O5S/c1-5-23(30)31-14-21(29)18-6-7-19-24-20(9-11-26(18,19)4)25(3)10-8-17(28)12-16(25)13-22(24)32-15(2)27/h12,18-20,22,24H,5-11,13-14H2,1-4H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1.
What are the key properties of [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 460.64 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 16657483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).