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

C26H38O5S — CID 14585166

IUPAC[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H38O5S/c1-5-32-13-10-22(30)31-26(16(2)27)12-9-20-19-7-6-17-14-18(28)8-11-24(17,3)23(19)21(29)15-25(20,26)4/h14,19-21,23,29H,5-13,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1
InChIKeyGKIHAYRFPXGMGQ-VRRJBYJJSA-N
MW462.65 g/mol
LogP4.50
Rot. Bonds6

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

[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate (PubChem CID 14585166) has the molecular formula C26H38O5S and a molecular weight of 462.65 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate.

Molecular Properties

Compound Name[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate
PubChem CID14585166
Molecular FormulaC26H38O5S
Molecular Weight462.65 g/mol
Exact Mass462.24
IUPAC Name[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H38O5S/c1-5-32-13-10-22(30)31-26(16(2)27)12-9-20-19-7-6-17-14-18(28)8-11-24(17,3)23(19)21(29)15-25(20,26)4/h14,19-21,23,29H,5-13,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1
InChIKeyGKIHAYRFPXGMGQ-VRRJBYJJSA-N
XLogP4.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 14585156
[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methoxyacetate
CID 14585162
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68846822
[11-hydroxy-10,13-dimethyl-3-oxo-17-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22044411
2-[(8S,9S,10R,11S,13S,14S,17R)-17-butanoyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22799445
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-oxaldehydoyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 88818587
[(8R,9R,10R,11R,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 124918581
[(8S,9S,10S,11R,13R,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 24867297
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 12881379
[(8R,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 12940546
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(2-methylsulfanylacetyl)oxyacetyl]-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 15926786
[(8S,9S,10R,11S,13S,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7566354

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate?
The IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate (CID 14585166) is [(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate.
What is the SMILES notation for [(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate?
The canonical SMILES for [(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate is CCSCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate?
The InChIKey is GKIHAYRFPXGMGQ-VRRJBYJJSA-N. The full InChI is InChI=1S/C26H38O5S/c1-5-32-13-10-22(30)31-26(16(2)27)12-9-20-19-7-6-17-14-18(28)8-11-24(17,3)23(19)21(29)15-25(20,26)4/h14,19-21,23,29H,5-13,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1.
What are the key properties of [(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate?
[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate has a molecular weight of 462.65 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate is sourced from PubChem (CID 14585166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).