2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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

C44H65ClN2O4 — CID 71458478

About 2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 71458478) has the molecular formula C44H65ClN2O4 and a molecular weight of 721.47 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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: 71458478
• Molecular Formula: C44H65ClN2O4
• Molecular Weight: 721.47 g/mol
• Exact Mass: 720.46
• IUPAC Name: 2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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: C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCN3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C44H65ClN2O4/c1-29-14-19-44(39(50)51-27-26-46-22-24-47(25-23-46)37(49)28-31-8-10-32(45)11-9-31)21-20-42(6)33(38(44)30(29)2)12-13-35-41(5)17-16-36(48)40(3,4)34(41)15-18-43(35,42)7/h8-12,29-30,34-36,38,48H,13-28H2,1-7H3/t29-,30+,34+,35-,36+,38+,41+,42-,43-,44+/m1/s1
• InChIKey: QMIIEADHLTYJEU-GGLSATSXSA-N
• XLogP: 8.59
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.47
LogP ≤ 5	8.59
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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 71458478) is 2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCN3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of 2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 QMIIEADHLTYJEU-GGLSATSXSA-N. The full InChI is InChI=1S/C44H65ClN2O4/c1-29-14-19-44(39(50)51-27-26-46-22-24-47(25-23-46)37(49)28-31-8-10-32(45)11-9-31)21-20-42(6)33(38(44)30(29)2)12-13-35-41(5)17-16-36(48)40(3,4)34(41)15-18-43(35,42)7/h8-12,29-30,34-36,38,48H,13-28H2,1-7H3/t29-,30+,34+,35-,36+,38+,41+,42-,43-,44+/m1/s1.

What are the key properties of 2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 721.47 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 71458478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).