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

C39H63N3O6 — CID 157093470

About [(2S,3S,4E,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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 157093470) has the molecular formula C39H63N3O6 and a molecular weight of 669.95 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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: 157093470
• Molecular Formula: C39H63N3O6
• Molecular Weight: 669.95 g/mol
• Exact Mass: 669.47
• IUPAC Name: [(2S,3S,4E,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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@H](C)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C39H63N3O6/c1-29-17-18-31(3)35(47-39(45)42-25-23-40(24-26-42)34-15-8-6-7-9-16-34)20-19-33(5)37(48-36(43)27-29)32(4)14-12-13-30(2)28-46-38(44)41-21-10-11-22-41/h12-14,19-20,29-31,33-35,37H,6-11,15-18,21-28H2,1-5H3/b13-12+,20-19+,32-14+/t29-,30-,31+,33+,35+,37-/m1/s1
• InChIKey: IIOFAIAPHXGXJD-QABSWGCUSA-N
• XLogP: 7.76
• TPSA: 88.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.95
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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 157093470) is [(2S,3S,4E,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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@H](C)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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 IIOFAIAPHXGXJD-QABSWGCUSA-N. The full InChI is InChI=1S/C39H63N3O6/c1-29-17-18-31(3)35(47-39(45)42-25-23-40(24-26-42)34-15-8-6-7-9-16-34)20-19-33(5)37(48-36(43)27-29)32(4)14-12-13-30(2)28-46-38(44)41-21-10-11-22-41/h12-14,19-20,29-31,33-35,37H,6-11,15-18,21-28H2,1-5H3/b13-12+,20-19+,32-14+/t29-,30-,31+,33+,35+,37-/m1/s1.

What are the key properties of [(2S,3S,4E,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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 669.95 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-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 157093470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).