1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone

C51H78O7 — CID 157406881

About 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone

1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone (PubChem CID 157406881) has the molecular formula C51H78O7 and a molecular weight of 803.18 g/mol. Its IUPAC name is 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone
• PubChem CID: 157406881
• Molecular Formula: C51H78O7
• Molecular Weight: 803.18 g/mol
• Exact Mass: 802.57
• IUPAC Name: 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone
• SMILES: CC(=O)c1ccc(C(C)=O)cc1.COC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.COCCOC.COc1ccc(C(C)=O)cc1
• InChI: InChI=1S/C28H48O.C10H10O2.C9H10O2.C4H10O2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5;1-7(11)9-3-5-10(6-4-9)8(2)12;1-7(10)8-3-5-9(11-2)6-4-8;1-5-3-4-6-2/h10,19-20,22-26H,7-9,11-18H2,1-6H3;3-6H,1-2H3;3-6H,1-2H3;3-4H2,1-2H3
• InChIKey: BNUZSGVUVBELIC-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.18
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone?

The IUPAC name of 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone (CID 157406881) is 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone.

What is the SMILES notation for 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone?

The canonical SMILES for 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone is CC(=O)c1ccc(C(C)=O)cc1.COC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.COCCOC.COc1ccc(C(C)=O)cc1.

What is the InChIKey of 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone?

The InChIKey is BNUZSGVUVBELIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O.C10H10O2.C9H10O2.C4H10O2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5;1-7(11)9-3-5-10(6-4-9)8(2)12;1-7(10)8-3-5-9(11-2)6-4-8;1-5-3-4-6-2/h10,19-20,22-26H,7-9,11-18H2,1-6H3;3-6H,1-2H3;3-6H,1-2H3;3-4H2,1-2H3.

What are the key properties of 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone?

1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone has a molecular weight of 803.18 g/mol, XLogP of 12.31, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylphenyl)ethanone;1,2-dimethoxyethane;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 157406881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).