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

C25H36N2O4 — CID 146188382

About (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-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)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 146188382) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-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)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
• PubChem CID: 146188382
• Molecular Formula: C25H36N2O4
• Molecular Weight: 428.57 g/mol
• Exact Mass: 428.27
• IUPAC Name: (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
• SMILES: C/C(=C\C=C\C(C)c1nccc(C)n1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)C/C=C/[C@@H]1C
• InChI: InChI=1S/C25H36N2O4/c1-17(8-6-9-19(3)24-26-15-12-20(4)27-24)23-18(2)10-7-13-25(5,30)14-11-21(28)16-22(29)31-23/h6-10,12,15,18-19,21,23,28,30H,11,13-14,16H2,1-5H3/b9-6+,10-7+,17-8+/t18-,19?,21+,23+,25-/m0/s1
• InChIKey: DBGRIFGLMUVYGY-GPAMXXPUSA-N
• XLogP: 4.18
• TPSA: 92.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-6-(4-methylpyrimidin-2-yl)hepta-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)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 146188382) is (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-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)-6-(4-methylpyrimidin-2-yl)hepta-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)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is C/C(=C\C=C\C(C)c1nccc(C)n1)[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)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?

The InChIKey is DBGRIFGLMUVYGY-GPAMXXPUSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-17(8-6-9-19(3)24-26-15-12-20(4)27-24)23-18(2)10-7-13-25(5,30)14-11-21(28)16-22(29)31-23/h6-10,12,15,18-19,21,23,28,30H,11,13-14,16H2,1-5H3/b9-6+,10-7+,17-8+/t18-,19?,21+,23+,25-/m0/s1.

What are the key properties of (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-(4-methylpyrimidin-2-yl)hepta-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)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 428.57 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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)-6-(4-methylpyrimidin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 146188382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).