4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride

C49H79Cl3O5 — CID 159133168

About 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride

4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride (PubChem CID 159133168) has the molecular formula C49H79Cl3O5 and a molecular weight of 854.52 g/mol. Its IUPAC name is 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride.

Molecular Properties

• Compound Name: 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride
• PubChem CID: 159133168
• Molecular Formula: C49H79Cl3O5
• Molecular Weight: 854.52 g/mol
• Exact Mass: 852.50
• IUPAC Name: 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride
• SMILES: CC(CCC(=O)Cl)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.CCC1(C)C(C)CCC2C1CCC1(C)C(C(C)CCC(=O)O)CCC21.O=C(Cl)C(=O)Cl
• InChI: InChI=1S/C24H39ClO.C23H40O2.C2Cl2O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3;1-6-22(4)16(3)8-9-17-19-11-10-18(15(2)7-12-21(24)25)23(19,5)14-13-20(17)22;3-1(5)2(4)6/h16-21H,4-15H2,1-3H3;15-20H,6-14H2,1-5H3,(H,24,25)
• InChIKey: KHDNCNWFFQDODV-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.52
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride?

The IUPAC name of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride (CID 159133168) is 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride.

What is the SMILES notation for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride?

The canonical SMILES for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride is CC(CCC(=O)Cl)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.CCC1(C)C(C)CCC2C1CCC1(C)C(C(C)CCC(=O)O)CCC21.O=C(Cl)C(=O)Cl.

What is the InChIKey of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride?

The InChIKey is KHDNCNWFFQDODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClO.C23H40O2.C2Cl2O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3;1-6-22(4)16(3)8-9-17-19-11-10-18(15(2)7-12-21(24)25)23(19,5)14-13-20(17)22;3-1(5)2(4)6/h16-21H,4-15H2,1-3H3;15-20H,6-14H2,1-5H3,(H,24,25);.

What are the key properties of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride?

4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride has a molecular weight of 854.52 g/mol, XLogP of 14.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride is sourced from PubChem (CID 159133168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).