bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate

C44H62O6 — CID 53468674

About bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate

bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate (PubChem CID 53468674) has the molecular formula C44H62O6 and a molecular weight of 686.97 g/mol. Its IUPAC name is bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate.

Molecular Properties

• Compound Name: bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate
• PubChem CID: 53468674
• Molecular Formula: C44H62O6
• Molecular Weight: 686.97 g/mol
• Exact Mass: 686.45
• IUPAC Name: bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate
• SMILES: CC(=O)C1CCC2C3CC=C4CC(OC(=O)C(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)=O)CCC76)C5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C44H62O6/c1-25(45)33-11-13-35-31-9-7-27-23-29(15-19-41(27,3)37(31)17-21-43(33,35)5)49-39(47)40(48)50-30-16-20-42(4)28(24-30)8-10-32-36-14-12-34(26(2)46)44(36,6)22-18-38(32)42/h7-8,29-38H,9-24H2,1-6H3
• InChIKey: IFBXUNGEAANPJW-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.97
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate?

The IUPAC name of bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate (CID 53468674) is bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate.

What is the SMILES notation for bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate?

The canonical SMILES for bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate is CC(=O)C1CCC2C3CC=C4CC(OC(=O)C(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)=O)CCC76)C5)CCC4(C)C3CCC12C.

What is the InChIKey of bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate?

The InChIKey is IFBXUNGEAANPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O6/c1-25(45)33-11-13-35-31-9-7-27-23-29(15-19-41(27,3)37(31)17-21-43(33,35)5)49-39(47)40(48)50-30-16-20-42(4)28(24-30)8-10-32-36-14-12-34(26(2)46)44(36,6)22-18-38(32)42/h7-8,29-38H,9-24H2,1-6H3.

What are the key properties of bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate?

bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate has a molecular weight of 686.97 g/mol, XLogP of 9.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate is sourced from PubChem (CID 53468674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).