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

C28H42O4S — CID 57215722

IUPACS-[(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
SMILESCCCCOCC(=O)[C@H]1CC[C@H]2[C@@H]3C(SC(=O)CC)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H42O4S/c1-5-7-14-32-17-23(30)20-8-9-21-26-22(11-13-28(20,21)4)27(3)12-10-19(29)15-18(27)16-24(26)33-25(31)6-2/h15,20-22,24,26H,5-14,16-17H2,1-4H3/t20-,21+,22+,24?,26+,27+,28-/m1/s1
InChIKeyYGXMGRGQFMEUQV-FSBSCBQNSA-N
MW474.71 g/mol
LogP6.17
Rot. Bonds8

About 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

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 (PubChem CID 57215722) has the molecular formula C28H42O4S and a molecular weight of 474.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID57215722
Molecular FormulaC28H42O4S
Molecular Weight474.71 g/mol
Exact Mass474.28
IUPAC NameS-[(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
SMILESCCCCOCC(=O)[C@H]1CC[C@H]2[C@@H]3C(SC(=O)CC)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H42O4S/c1-5-7-14-32-17-23(30)20-8-9-21-26-22(11-13-28(20,21)4)27(3)12-10-19(29)15-18(27)16-24(26)33-25(31)6-2/h15,20-22,24,26H,5-14,16-17H2,1-4H3/t20-,21+,22+,24?,26+,27+,28-/m1/s1
InChIKeyYGXMGRGQFMEUQV-FSBSCBQNSA-N
XLogP6.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
[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
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-[(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
[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 168849518
17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91718151
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7-[(E)-4-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]but-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164622599
(7S,10R,13S,17S)-17-hydroxy-7-[(Z)-4-[(7S,10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]but-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 46830299
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOCC(=O)[C@H]1CC[C@H]2[C@@H]3C(SC(=O)CC)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is YGXMGRGQFMEUQV-FSBSCBQNSA-N. The full InChI is InChI=1S/C28H42O4S/c1-5-7-14-32-17-23(30)20-8-9-21-26-22(11-13-28(20,21)4)27(3)12-10-19(29)15-18(27)16-24(26)33-25(31)6-2/h15,20-22,24,26H,5-14,16-17H2,1-4H3/t20-,21+,22+,24?,26+,27+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.71 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57215722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).