[7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C42H52O6 — CID 6297789

About [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 6297789) has the molecular formula C42H52O6 and a molecular weight of 652.87 g/mol. Its IUPAC name is [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 6297789
• Molecular Formula: C42H52O6
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.38
• IUPAC Name: [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(/C(C)=C/C=C(c3ccccc3)c3ccccc3)CCC12
• InChI: InChI=1S/C42H52O6/c1-26(17-18-34(30-13-9-7-10-14-30)31-15-11-8-12-16-31)35-19-20-36-40-37(25-39(42(35,36)6)48-29(4)45)41(5)22-21-33(46-27(2)43)23-32(41)24-38(40)47-28(3)44/h7-18,32-33,35-40H,19-25H2,1-6H3/b26-17+
• InChIKey: XVYLMMNUFPYITC-YZSQISJMSA-N
• XLogP: 8.74
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 6297789) is [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(/C(C)=C/C=C(c3ccccc3)c3ccccc3)CCC12.

What is the InChIKey of [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is XVYLMMNUFPYITC-YZSQISJMSA-N. The full InChI is InChI=1S/C42H52O6/c1-26(17-18-34(30-13-9-7-10-14-30)31-15-11-8-12-16-31)35-19-20-36-40-37(25-39(42(35,36)6)48-29(4)45)41(5)22-21-33(46-27(2)43)23-32(41)24-38(40)47-28(3)44/h7-18,32-33,35-40H,19-25H2,1-6H3/b26-17+.

What are the key properties of [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 652.87 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 6297789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).