phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate

C32H42O6 — CID 155556698

IUPACphenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate
SMILESCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)C(=O)OCC(=O)c5ccccc5)C4(C)CC(=O)C32)C1
InChIInChI=1S/C32H42O6/c1-19(30(36)37-18-28(35)21-8-6-5-7-9-21)25-12-13-26-24-11-10-22-16-23(38-20(2)33)14-15-31(22,3)29(24)27(34)17-32(25,26)4/h5-9,19,22-26,29H,10-18H2,1-4H3
InChIKeyLHXPNTGEOJDGFY-UHFFFAOYSA-N
MW522.68 g/mol
LogP5.82
Rot. Bonds6

About phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate

phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate (PubChem CID 155556698) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate.

Molecular Properties

Compound Namephenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate
PubChem CID155556698
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Namephenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate
SMILESCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)C(=O)OCC(=O)c5ccccc5)C4(C)CC(=O)C32)C1
InChIInChI=1S/C32H42O6/c1-19(30(36)37-18-28(35)21-8-6-5-7-9-21)25-12-13-26-24-11-10-22-16-23(38-20(2)33)14-15-31(22,3)29(24)27(34)17-32(25,26)4/h5-9,19,22-26,29H,10-18H2,1-4H3
InChIKeyLHXPNTGEOJDGFY-UHFFFAOYSA-N
XLogP5.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate?
The IUPAC name of phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate (CID 155556698) is phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate.
What is the SMILES notation for phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate?
The canonical SMILES for phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate is CC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)C(=O)OCC(=O)c5ccccc5)C4(C)CC(=O)C32)C1.
What is the InChIKey of phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate?
The InChIKey is LHXPNTGEOJDGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6/c1-19(30(36)37-18-28(35)21-8-6-5-7-9-21)25-12-13-26-24-11-10-22-16-23(38-20(2)33)14-15-31(22,3)29(24)27(34)17-32(25,26)4/h5-9,19,22-26,29H,10-18H2,1-4H3.
What are the key properties of phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate?
phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate has a molecular weight of 522.68 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate is sourced from PubChem (CID 155556698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).