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

C37H55N3O6 — CID 140749776

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

[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate (PubChem CID 140749776) 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,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate
• PubChem CID: 140749776
• 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,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate
• SMILES: C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCC(N3CCCCCC3)CC2)/C=C\[C@@H]1C
• InChI: InChI=1S/C37H55N3O6/c1-27(32-14-7-8-21-38-32)12-11-13-28(2)35-29(3)15-16-33(37(4,44)20-17-31(41)26-34(42)46-35)45-36(43)40-24-18-30(19-25-40)39-22-9-5-6-10-23-39/h7-8,11-16,21,27,29-31,33,35,41,44H,5-6,9-10,17-20,22-26H2,1-4H3/b12-11+,16-15-,28-13+/t27-,29+,31-,33+,35-,37-/m1/s1
• InChIKey: TWOVEITZGKJCPZ-RCJMLNCHSA-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,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate (CID 140749776) is [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-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,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate is C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCC(N3CCCCCC3)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,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate?

The InChIKey is TWOVEITZGKJCPZ-RCJMLNCHSA-N. The full InChI is InChI=1S/C37H55N3O6/c1-27(32-14-7-8-21-38-32)12-11-13-28(2)35-29(3)15-16-33(37(4,44)20-17-31(41)26-34(42)46-35)45-36(43)40-24-18-30(19-25-40)39-22-9-5-6-10-23-39/h7-8,11-16,21,27,29-31,33,35,41,44H,5-6,9-10,17-20,22-26H2,1-4H3/b12-11+,16-15-,28-13+/t27-,29+,31-,33+,35-,37-/m1/s1.

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

[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-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,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-(azepan-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 140749776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).