[(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate

C32H50O5S — CID 54006208

IUPAC[(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCC[C@H]1CC[C@H]2C3=CC=C4C[C@](OC(C)=O)(SCCCCC(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C32H50O5S/c1-8-23-12-14-26-25-13-11-24-19-32(37-22(3)34,38-18-10-9-16-29(4,5)35)20-28(36-21(2)33)31(24,7)27(25)15-17-30(23,26)6/h11,13,23,26-28,35H,8-10,12,14-20H2,1-7H3/t23-,26-,27+,28-,30+,31-,32-/m0/s1
InChIKeyKPBAJYBLSVLZOG-HYYVUCBZSA-N
MW546.81 g/mol
LogP7.37
Rot. Bonds9

About [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate

[(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 54006208) has the molecular formula C32H50O5S and a molecular weight of 546.81 g/mol. Its IUPAC name is [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate
PubChem CID54006208
Molecular FormulaC32H50O5S
Molecular Weight546.81 g/mol
Exact Mass546.34
IUPAC Name[(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCC[C@H]1CC[C@H]2C3=CC=C4C[C@](OC(C)=O)(SCCCCC(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C32H50O5S/c1-8-23-12-14-26-25-13-11-24-19-32(37-22(3)34,38-18-10-9-16-29(4,5)35)20-28(36-21(2)33)31(24,7)27(25)15-17-30(23,26)6/h11,13,23,26-28,35H,8-10,12,14-20H2,1-7H3/t23-,26-,27+,28-,30+,31-,32-/m0/s1
InChIKeyKPBAJYBLSVLZOG-HYYVUCBZSA-N
XLogP7.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate (CID 54006208) is [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate is CC[C@H]1CC[C@H]2C3=CC=C4C[C@](OC(C)=O)(SCCCCC(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is KPBAJYBLSVLZOG-HYYVUCBZSA-N. The full InChI is InChI=1S/C32H50O5S/c1-8-23-12-14-26-25-13-11-24-19-32(37-22(3)34,38-18-10-9-16-29(4,5)35)20-28(36-21(2)33)31(24,7)27(25)15-17-30(23,26)6/h11,13,23,26-28,35H,8-10,12,14-20H2,1-7H3/t23-,26-,27+,28-,30+,31-,32-/m0/s1.
What are the key properties of [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
[(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 546.81 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,9R,10R,13R,14R,17S)-3-acetyloxy-17-ethyl-3-(5-hydroxy-5-methylhexyl)sulfanyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 54006208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).