(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

C25H35NO4 — CID 146188423

About (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 146188423) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

• Compound Name: (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
• PubChem CID: 146188423
• Molecular Formula: C25H35NO4
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.26
• IUPAC Name: (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
• SMILES: C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)C/C=C/[C@@H]1C
• InChI: InChI=1S/C25H35NO4/c1-18(22-12-5-6-16-26-22)9-7-10-19(2)24-20(3)11-8-14-25(4,29)15-13-21(27)17-23(28)30-24/h5-12,16,18,20-21,24,27,29H,13-15,17H2,1-4H3/b9-7+,11-8+,19-10+/t18-,20+,21-,24-,25+/m1/s1
• InChIKey: FOUHOTGYIIJMFS-BIHCBNCJSA-N
• XLogP: 4.48
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?

The IUPAC name of (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 146188423) is (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

What is the SMILES notation for (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?

The canonical SMILES for (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)C/C=C/[C@@H]1C.

What is the InChIKey of (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?

The InChIKey is FOUHOTGYIIJMFS-BIHCBNCJSA-N. The full InChI is InChI=1S/C25H35NO4/c1-18(22-12-5-6-16-26-22)9-7-10-19(2)24-20(3)11-8-14-25(4,29)15-13-21(27)17-23(28)30-24/h5-12,16,18,20-21,24,27,29H,13-15,17H2,1-4H3/b9-7+,11-8+,19-10+/t18-,20+,21-,24-,25+/m1/s1.

What are the key properties of (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?

(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 413.56 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 146188423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).