(3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

C₂₅H₃₈O₇ — CID 130457879

About (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

(3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one (PubChem CID 130457879) has the molecular formula C₂₅H₃₈O₇ and a molecular weight of 450.57 g/mol. Its IUPAC name is (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one.

Molecular Properties

• Compound Name: (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
• PubChem CID: 130457879
• Molecular Formula: C₂₅H₃₈O₇
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.26
• IUPAC Name: (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
• SMILES: CO[C@@H]1C[C@@H](/C(C)=C\[C@@H](C)CO)OC(=O)[C@@H](O)[C@H](O)Cc2cccc(c2)C(C)(C)[C@@H](O)C1
• InChI: InChI=1S/C25H38O7/c1-15(14-26)9-16(2)21-12-19(31-5)13-22(28)25(3,4)18-8-6-7-17(10-18)11-20(27)23(29)24(30)32-21/h6-10,15,19-23,26-29H,11-14H2,1-5H3/b16-9-/t15-,19-,20-,21+,22+,23+/m1/s1
• InChIKey: IUDHTNLQLVVOHR-NWESADDWSA-N
• XLogP: 1.88
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?

The IUPAC name of (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one (CID 130457879) is (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one.

What is the SMILES notation for (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?

The canonical SMILES for (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one is CO[C@@H]1C[C@@H](/C(C)=C\[C@@H](C)CO)OC(=O)[C@@H](O)[C@H](O)Cc2cccc(c2)C(C)(C)[C@@H](O)C1.

What is the InChIKey of (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?

The InChIKey is IUDHTNLQLVVOHR-NWESADDWSA-N. The full InChI is InChI=1S/C25H38O7/c1-15(14-26)9-16(2)21-12-19(31-5)13-22(28)25(3,4)18-8-6-7-17(10-18)11-20(27)23(29)24(30)32-21/h6-10,15,19-23,26-29H,11-14H2,1-5H3/b16-9-/t15-,19-,20-,21+,22+,23+/m1/s1.

What are the key properties of (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?

(3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one has a molecular weight of 450.57 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one is sourced from PubChem (CID 130457879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130457879 — identifiers, structure, computed properties (public domain)

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