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

C30H43N3O6 — CID 146173319

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

[(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (PubChem CID 146173319) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
• PubChem CID: 146173319
• Molecular Formula: C30H43N3O6
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
• SMILES: C/C(=C\C=C\C(C)c1ccccn1)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C30H43N3O6/c1-21(25-10-5-6-15-32-25)8-7-9-22(2)28-23(3)11-12-26(38-29(36)33-18-16-31-17-19-33)30(4,37)14-13-24(34)20-27(35)39-28/h5-12,15,21,23-24,26,28,31,34,37H,13-14,16-20H2,1-4H3/b8-7+,12-11+,22-9+/t21?,23-,24-,26-,28+,30-/m0/s1
• InChIKey: CNRAZSOQDUDSLZ-HVOUSMNKSA-N
• XLogP: 3.50
• TPSA: 121.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
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,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (CID 146173319) is [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.

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

The canonical SMILES for [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is C/C(=C\C=C\C(C)c1ccccn1)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

The InChIKey is CNRAZSOQDUDSLZ-HVOUSMNKSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-21(25-10-5-6-15-32-25)8-7-9-22(2)28-23(3)11-12-26(38-29(36)33-18-16-31-17-19-33)30(4,37)14-13-24(34)20-27(35)39-28/h5-12,15,21,23-24,26,28,31,34,37H,13-14,16-20H2,1-4H3/b8-7+,12-11+,22-9+/t21?,23-,24-,26-,28+,30-/m0/s1.

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

[(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate has a molecular weight of 541.69 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is sourced from PubChem (CID 146173319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).