[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate

C35H51N3O5 — CID 158877639

About [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate (PubChem CID 158877639) has the molecular formula C35H51N3O5 and a molecular weight of 593.81 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate
• PubChem CID: 158877639
• Molecular Formula: C35H51N3O5
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.38
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate
• SMILES: C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCC3)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C35H51N3O5/c1-25-17-18-35(5,41)31(42-34(40)38-22-20-37(21-23-38)29-12-9-13-29)16-15-28(4)33(43-32(39)24-25)27(3)11-8-10-26(2)30-14-6-7-19-36-30/h6-8,10-11,14-16,19,25-26,28-29,31,33,41H,9,12-13,17-18,20-24H2,1-5H3/b10-8+,16-15+,27-11+/t25-,26-,28+,31+,33-,35-/m1/s1
• InChIKey: PXEJIKXMAJGBEA-KSEFFEKASA-N
• XLogP: 6.04
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	6.04
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,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate (CID 158877639) is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate.

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

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate is C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCC3)CC2)/C=C/[C@@H]1C.

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

The InChIKey is PXEJIKXMAJGBEA-KSEFFEKASA-N. The full InChI is InChI=1S/C35H51N3O5/c1-25-17-18-35(5,41)31(42-34(40)38-22-20-37(21-23-38)29-12-9-13-29)16-15-28(4)33(43-32(39)24-25)27(3)11-8-10-26(2)30-14-6-7-19-36-30/h6-8,10-11,14-16,19,25-26,28-29,31,33,41H,9,12-13,17-18,20-24H2,1-5H3/b10-8+,16-15+,27-11+/t25-,26-,28+,31+,33-,35-/m1/s1.

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

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate has a molecular weight of 593.81 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate is sourced from PubChem (CID 158877639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).