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

C37H55N3O6 — CID 177306130

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

[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 177306130) has the molecular formula C37H55N3O6 and a molecular weight of 637.86 g/mol. Its IUPAC name is [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• PubChem CID: 177306130
• Molecular Formula: C37H55N3O6
• Molecular Weight: 637.86 g/mol
• Exact Mass: 637.41
• IUPAC Name: [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• SMILES: C/C(=C\C=C\C(C)c1ccncc1)[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/C37H55N3O6/c1-27(30-17-20-38-21-18-30)10-9-11-28(2)35-29(3)14-15-33(37(4,44)19-16-32(41)26-34(42)46-35)45-36(43)40-24-22-39(23-25-40)31-12-7-5-6-8-13-31/h9-11,14-15,17-18,20-21,27,29,31-33,35,41,44H,5-8,12-13,16,19,22-26H2,1-4H3/b10-9+,15-14-,28-11+/t27?,29-,32+,33-,35+,37+/m0/s1
• InChIKey: LRYJYIUPQUFKDO-YJIUXFAOSA-N
• XLogP: 5.93
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.86
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 177306130) is [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

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

The canonical SMILES for [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is C/C(=C\C=C\C(C)c1ccncc1)[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 [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The InChIKey is LRYJYIUPQUFKDO-YJIUXFAOSA-N. The full InChI is InChI=1S/C37H55N3O6/c1-27(30-17-20-38-21-18-30)10-9-11-28(2)35-29(3)14-15-33(37(4,44)19-16-32(41)26-34(42)46-35)45-36(43)40-24-22-39(23-25-40)31-12-7-5-6-8-13-31/h9-11,14-15,17-18,20-21,27,29,31-33,35,41,44H,5-8,12-13,16,19,22-26H2,1-4H3/b10-9+,15-14-,28-11+/t27?,29-,32+,33-,35+,37+/m0/s1.

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

[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 637.86 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 177306130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).