[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

C39H63N3O7 — CID 159405041

About [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 159405041) has the molecular formula C39H63N3O7 and a molecular weight of 685.95 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• PubChem CID: 159405041
• Molecular Formula: C39H63N3O7
• Molecular Weight: 685.95 g/mol
• Exact Mass: 685.47
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• SMILES: C/C(=C\C=C\[C@H](C)COC(=O)N1CCCC1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C39H63N3O7/c1-29-19-20-39(5,46)34(48-38(45)42-25-23-40(24-26-42)33-15-8-6-7-9-16-33)18-17-32(4)36(49-35(43)27-29)31(3)14-12-13-30(2)28-47-37(44)41-21-10-11-22-41/h12-14,17-18,29-30,32-34,36,46H,6-11,15-16,19-28H2,1-5H3/b13-12+,18-17+,31-14+/t29-,30+,32+,34+,36-,39-/m1/s1
• InChIKey: PGDNLRHKUFDQOS-FWYOUGLESA-N
• XLogP: 6.88
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.95
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 159405041) is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is C/C(=C\C=C\[C@H](C)COC(=O)N1CCCC1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The InChIKey is PGDNLRHKUFDQOS-FWYOUGLESA-N. The full InChI is InChI=1S/C39H63N3O7/c1-29-19-20-39(5,46)34(48-38(45)42-25-23-40(24-26-42)33-15-8-6-7-9-16-33)18-17-32(4)36(49-35(43)27-29)31(3)14-12-13-30(2)28-47-37(44)41-21-10-11-22-41/h12-14,17-18,29-30,32-34,36,46H,6-11,15-16,19-28H2,1-5H3/b13-12+,18-17+,31-14+/t29-,30+,32+,34+,36-,39-/m1/s1.

What are the key properties of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 685.95 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 159405041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).