[(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate

C33H49N3O5 — CID 146188396

About [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate

[(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate (PubChem CID 146188396) has the molecular formula C33H49N3O5 and a molecular weight of 567.77 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate
• PubChem CID: 146188396
• Molecular Formula: C33H49N3O5
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.37
• IUPAC Name: [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate
• SMILES: C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(C(C)C)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C33H49N3O5/c1-23(2)35-18-20-36(21-19-35)33(39)40-30-16-14-27(6)32(41-31(38)22-28(37)15-13-25(30)4)26(5)11-9-10-24(3)29-12-7-8-17-34-29/h7-12,14,16-17,23-25,27-28,30,32,37H,13,15,18-22H2,1-6H3/b10-9+,16-14+,26-11+/t24-,25+,27+,28-,30+,32-/m1/s1
• InChIKey: PBFMMTQGPWCWBS-ZBFSWYNFSA-N
• XLogP: 5.50
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate (CID 146188396) is [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate.

What is the SMILES notation for [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate?

The canonical SMILES for [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate is C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(C(C)C)CC2)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate?

The InChIKey is PBFMMTQGPWCWBS-ZBFSWYNFSA-N. The full InChI is InChI=1S/C33H49N3O5/c1-23(2)35-18-20-36(21-19-35)33(39)40-30-16-14-27(6)32(41-31(38)22-28(37)15-13-25(30)4)26(5)11-9-10-24(3)29-12-7-8-17-34-29/h7-12,14,16-17,23-25,27-28,30,32,37H,13,15,18-22H2,1-6H3/b10-9+,16-14+,26-11+/t24-,25+,27+,28-,30+,32-/m1/s1.

What are the key properties of [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate?

[(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 567.77 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6R,7S,10R)-10-hydroxy-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-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 146188396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).