[2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate

C28H38O7S — CID 57236166

IUPAC[2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate
SMILESCSCC(=O)OCCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]12C
InChIInChI=1S/C28H38O7S/c1-16-11-18-19-5-6-20(23(31)14-35-24(32)8-10-34-25(33)15-36-4)28(19,3)13-22(30)26(18)27(2)9-7-17(29)12-21(16)27/h7,9,12,16,18-20,22,26,30H,5-6,8,10-11,13-15H2,1-4H3/t16?,18-,19-,20+,22?,26+,27-,28-/m0/s1
InChIKeyIDMTWMXGDYXHHD-BEICPHOQSA-N
MW518.67 g/mol
LogP3.54
Rot. Bonds8

About [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate

[2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate (PubChem CID 57236166) has the molecular formula C28H38O7S and a molecular weight of 518.67 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate
PubChem CID57236166
Molecular FormulaC28H38O7S
Molecular Weight518.67 g/mol
Exact Mass518.23
IUPAC Name[2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate
SMILESCSCC(=O)OCCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]12C
InChIInChI=1S/C28H38O7S/c1-16-11-18-19-5-6-20(23(31)14-35-24(32)8-10-34-25(33)15-36-4)28(19,3)13-22(30)26(18)27(2)9-7-17(29)12-21(16)27/h7,9,12,16,18-20,22,26,30H,5-6,8,10-11,13-15H2,1-4H3/t16?,18-,19-,20+,22?,26+,27-,28-/m0/s1
InChIKeyIDMTWMXGDYXHHD-BEICPHOQSA-N
XLogP3.54
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate with MolForge

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Related Compounds

(6S,9S,14S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142985073
11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123833077
acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142963407
acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220879
(6S,8S,9S,10R,11S,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 175674763
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-[2-(2-methylsulfanylacetyl)oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 70468875
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
1-O-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[2-(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxymethyl] butanedioate
CID 144698505
(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one
CID 142963680
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 70476301
4-[2-[(6S,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 172874639
4-[2-(11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid
CID 1875

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate (CID 57236166) is [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate is CSCC(=O)OCCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]12C.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate?
The InChIKey is IDMTWMXGDYXHHD-BEICPHOQSA-N. The full InChI is InChI=1S/C28H38O7S/c1-16-11-18-19-5-6-20(23(31)14-35-24(32)8-10-34-25(33)15-36-4)28(19,3)13-22(30)26(18)27(2)9-7-17(29)12-21(16)27/h7,9,12,16,18-20,22,26,30H,5-6,8,10-11,13-15H2,1-4H3/t16?,18-,19-,20+,22?,26+,27-,28-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate?
[2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate has a molecular weight of 518.67 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-methylsulfanylacetyl)oxypropanoate is sourced from PubChem (CID 57236166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).