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

C24H34O4S2 — CID 16626

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IUPACS-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate
SMILESCC(=O)S[C@H]1CC(=O)C=C2C[C@@H](SC(C)=O)[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@]21C
InChIInChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyYUOZKOLALXNELS-SQVYRKCQSA-N
MW450.67 g/mol
LogP4.79
Rot. Bonds2

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

S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate (PubChem CID 16626) has the molecular formula C24H34O4S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate.

Molecular Properties

Compound NameS-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate
PubChem CID16626
Molecular FormulaC24H34O4S2
Molecular Weight450.67 g/mol
Exact Mass450.19
IUPAC NameS-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate
SMILESCC(=O)S[C@H]1CC(=O)C=C2C[C@@H](SC(C)=O)[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@]21C
InChIInChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyYUOZKOLALXNELS-SQVYRKCQSA-N
XLogP4.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate?
The IUPAC name of S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate (CID 16626) is S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate.
What is the SMILES notation for S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate?
The canonical SMILES for S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate is CC(=O)S[C@H]1CC(=O)C=C2C[C@@H](SC(C)=O)[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@]21C.
What is the InChIKey of S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate?
The InChIKey is YUOZKOLALXNELS-SQVYRKCQSA-N. The full InChI is InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate?
S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate has a molecular weight of 450.67 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate is sourced from PubChem (CID 16626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).