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

C44H70N4O9 — CID 177306040

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

[(2S,3S,4Z,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-(pyrrolidine-1-carbonyloxy)-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 177306040) has the molecular formula C44H70N4O9 and a molecular weight of 799.06 g/mol. Its IUPAC name is [(2S,3S,4Z,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-(pyrrolidine-1-carbonyloxy)-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4Z,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-(pyrrolidine-1-carbonyloxy)-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• PubChem CID: 177306040
• Molecular Formula: C44H70N4O9
• Molecular Weight: 799.06 g/mol
• Exact Mass: 798.51
• IUPAC Name: [(2S,3S,4Z,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-(pyrrolidine-1-carbonyloxy)-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• SMILES: C/C(=C\C=C\C(C)(C)COC(=O)N1CCCC1)[C@H]1OC(=O)C[C@H](OC(=O)N2CCCC2)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C\[C@@H]1C
• InChI: InChI=1S/C44H70N4O9/c1-33(15-14-21-43(3,4)32-54-40(50)46-23-10-11-24-46)39-34(2)18-19-37(56-42(52)48-29-27-45(28-30-48)35-16-8-6-7-9-17-35)44(5,53)22-20-36(31-38(49)57-39)55-41(51)47-25-12-13-26-47/h14-15,18-19,21,34-37,39,53H,6-13,16-17,20,22-32H2,1-5H3/b19-18-,21-14+,33-15+/t34-,36+,37-,39+,44+/m0/s1
• InChIKey: LOIIUNFJDZZKFK-OFKGEPIMSA-N
• XLogP: 7.23
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.06
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(2S,3S,4Z,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-(pyrrolidine-1-carbonyloxy)-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 177306040) is [(2S,3S,4Z,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-(pyrrolidine-1-carbonyloxy)-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

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

The canonical SMILES for [(2S,3S,4Z,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-(pyrrolidine-1-carbonyloxy)-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is C/C(=C\C=C\C(C)(C)COC(=O)N1CCCC1)[C@H]1OC(=O)C[C@H](OC(=O)N2CCCC2)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C\[C@@H]1C.

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

The InChIKey is LOIIUNFJDZZKFK-OFKGEPIMSA-N. The full InChI is InChI=1S/C44H70N4O9/c1-33(15-14-21-43(3,4)32-54-40(50)46-23-10-11-24-46)39-34(2)18-19-37(56-42(52)48-29-27-45(28-30-48)35-16-8-6-7-9-17-35)44(5,53)22-20-36(31-38(49)57-39)55-41(51)47-25-12-13-26-47/h14-15,18-19,21,34-37,39,53H,6-13,16-17,20,22-32H2,1-5H3/b19-18-,21-14+,33-15+/t34-,36+,37-,39+,44+/m0/s1.

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

[(2S,3S,4Z,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-(pyrrolidine-1-carbonyloxy)-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 799.06 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4Z,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-(pyrrolidine-1-carbonyloxy)-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 177306040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).