(1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

C34H45NO7 — CID 162397444

About (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

(1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione (PubChem CID 162397444) has the molecular formula C34H45NO7 and a molecular weight of 579.73 g/mol. Its IUPAC name is (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione.

Molecular Properties

• Compound Name: (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
• PubChem CID: 162397444
• Molecular Formula: C34H45NO7
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.32
• IUPAC Name: (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
• SMILES: CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)/C=C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2
• InChI: InChI=1S/C34H45NO7/c1-22(17-28-21-40-26(5)35-28)11-9-13-24(3)34(39-6)25(4)31-20-29(36)15-8-7-12-23(2)30-18-27(19-33(38)41-30)14-10-16-32(37)42-31/h7-13,15-17,21,23,25,27,29-31,34,36H,14,18-20H2,1-6H3/b11-9+,12-7+,15-8+,16-10+,22-17+,24-13+/t23-,25+,27-,29-,30-,31+,34+/m1/s1
• InChIKey: NIOLEYWURLUING-HHJVKYNASA-N
• XLogP: 6.23
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

The IUPAC name of (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione (CID 162397444) is (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione.

What is the SMILES notation for (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

The canonical SMILES for (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione is CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)/C=C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2.

What is the InChIKey of (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

The InChIKey is NIOLEYWURLUING-HHJVKYNASA-N. The full InChI is InChI=1S/C34H45NO7/c1-22(17-28-21-40-26(5)35-28)11-9-13-24(3)34(39-6)25(4)31-20-29(36)15-8-7-12-23(2)30-18-27(19-33(38)41-30)14-10-16-32(37)42-31/h7-13,15-17,21,23,25,27,29-31,34,36H,14,18-20H2,1-6H3/b11-9+,12-7+,15-8+,16-10+,22-17+,24-13+/t23-,25+,27-,29-,30-,31+,34+/m1/s1.

What are the key properties of (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

(1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione has a molecular weight of 579.73 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3E,7S,9S,10E,12E,14R,15R)-9-hydroxy-7-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione is sourced from PubChem (CID 162397444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).