2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C43H64N2O4 — CID 71576591

About 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 71576591) has the molecular formula C43H64N2O4 and a molecular weight of 673.00 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 71576591
• Molecular Formula: C43H64N2O4
• Molecular Weight: 673.00 g/mol
• Exact Mass: 672.49
• IUPAC Name: 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: CC1CCC2(C(=O)OCCN3CCN(C(=O)c4ccccc4)CC3)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C43H64N2O4/c1-29-15-20-43(38(48)49-28-27-44-23-25-45(26-24-44)37(47)31-11-9-8-10-12-31)22-21-41(6)32(36(43)30(29)2)13-14-34-40(5)18-17-35(46)39(3,4)33(40)16-19-42(34,41)7/h8-13,29-30,33-36,46H,14-28H2,1-7H3
• InChIKey: ODKBMKBRBIRTKD-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.00
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 71576591) is 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is CC1CCC2(C(=O)OCCN3CCN(C(=O)c4ccccc4)CC3)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is ODKBMKBRBIRTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N2O4/c1-29-15-20-43(38(48)49-28-27-44-23-25-45(26-24-44)37(47)31-11-9-8-10-12-31)22-21-41(6)32(36(43)30(29)2)13-14-34-40(5)18-17-35(46)39(3,4)33(40)16-19-42(34,41)7/h8-13,29-30,33-36,46H,14-28H2,1-7H3.

What are the key properties of 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 673.00 g/mol, XLogP of 8.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 71576591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).