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

C37H59N3O8 — CID 155783711

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

[(2R,3S,4Z,6R,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 155783711) has the molecular formula C37H59N3O8 and a molecular weight of 673.89 g/mol. Its IUPAC name is [(2R,3S,4Z,6R,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4Z,6R,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• PubChem CID: 155783711
• Molecular Formula: C37H59N3O8
• Molecular Weight: 673.89 g/mol
• Exact Mass: 673.43
• IUPAC Name: [(2R,3S,4Z,6R,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• SMILES: C/C(=C\C=C\CCOC(=O)N1CCCC1)[C@@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C\[C@@H]1C
• InChI: InChI=1S/C37H59N3O8/c1-28(13-7-6-12-26-46-35(43)39-20-10-11-21-39)34-29(2)16-17-32(37(3,45)19-18-31(41)27-33(42)48-34)47-36(44)40-24-22-38(23-25-40)30-14-8-4-5-9-15-30/h6-7,13,16-17,29-32,34,41,45H,4-5,8-12,14-15,18-27H2,1-3H3/b7-6+,17-16-,28-13+/t29-,31+,32+,34-,37+/m0/s1
• InChIKey: XWXNLHZAGXSDTF-WRWFEKMYSA-N
• XLogP: 5.36
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.89
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(2R,3S,4Z,6R,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The IUPAC name of [(2R,3S,4Z,6R,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 155783711) is [(2R,3S,4Z,6R,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

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

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

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

The InChIKey is XWXNLHZAGXSDTF-WRWFEKMYSA-N. The full InChI is InChI=1S/C37H59N3O8/c1-28(13-7-6-12-26-46-35(43)39-20-10-11-21-39)34-29(2)16-17-32(37(3,45)19-18-31(41)27-33(42)48-34)47-36(44)40-24-22-38(23-25-40)30-14-8-4-5-9-15-30/h6-7,13,16-17,29-32,34,41,45H,4-5,8-12,14-15,18-27H2,1-3H3/b7-6+,17-16-,28-13+/t29-,31+,32+,34-,37+/m0/s1.

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

[(2R,3S,4Z,6R,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 673.89 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4Z,6R,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 155783711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).