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

C33H49N3O6 — CID 155783617

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

[(2R,3R,4Z,6S,7R,10S)-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-propan-2-ylpiperazine-1-carboxylate (PubChem CID 155783617) has the molecular formula C33H49N3O6 and a molecular weight of 583.77 g/mol. Its IUPAC name is [(2R,3R,4Z,6S,7R,10S)-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-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4Z,6S,7R,10S)-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-propan-2-ylpiperazine-1-carboxylate
• PubChem CID: 155783617
• Molecular Formula: C33H49N3O6
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.36
• IUPAC Name: [(2R,3R,4Z,6S,7R,10S)-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-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@@](C)(O)[C@@H](OC(=O)N2CCN(C(C)C)CC2)/C=C\[C@H]1C
• InChI: InChI=1S/C33H49N3O6/c1-23(2)35-18-20-36(21-19-35)32(39)41-29-14-13-26(5)31(42-30(38)22-27(37)15-16-33(29,6)40)25(4)11-9-10-24(3)28-12-7-8-17-34-28/h7-14,17,23-24,26-27,29,31,37,40H,15-16,18-22H2,1-6H3/b10-9+,14-13-,25-11+/t24-,26-,27+,29+,31+,33-/m1/s1
• InChIKey: KBRJEJQVVMBSHV-KJODVMQLSA-N
• XLogP: 4.62
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	4.62
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 [(2R,3R,4Z,6S,7R,10S)-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-propan-2-ylpiperazine-1-carboxylate?

The IUPAC name of [(2R,3R,4Z,6S,7R,10S)-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-propan-2-ylpiperazine-1-carboxylate (CID 155783617) is [(2R,3R,4Z,6S,7R,10S)-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-propan-2-ylpiperazine-1-carboxylate.

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

The canonical SMILES for [(2R,3R,4Z,6S,7R,10S)-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-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@@](C)(O)[C@@H](OC(=O)N2CCN(C(C)C)CC2)/C=C\[C@H]1C.

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

The InChIKey is KBRJEJQVVMBSHV-KJODVMQLSA-N. The full InChI is InChI=1S/C33H49N3O6/c1-23(2)35-18-20-36(21-19-35)32(39)41-29-14-13-26(5)31(42-30(38)22-27(37)15-16-33(29,6)40)25(4)11-9-10-24(3)28-12-7-8-17-34-28/h7-14,17,23-24,26-27,29,31,37,40H,15-16,18-22H2,1-6H3/b10-9+,14-13-,25-11+/t24-,26-,27+,29+,31+,33-/m1/s1.

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

[(2R,3R,4Z,6S,7R,10S)-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-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 583.77 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4Z,6S,7R,10S)-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-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 155783617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).