3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid

C34H34O14 — CID 163098515

About 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid

3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid (PubChem CID 163098515) has the molecular formula C34H34O14 and a molecular weight of 666.63 g/mol. Its IUPAC name is 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid
• PubChem CID: 163098515
• Molecular Formula: C34H34O14
• Molecular Weight: 666.63 g/mol
• Exact Mass: 666.19
• IUPAC Name: 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid
• SMILES: COc1ccc2c(c1OC)OC1c3cc4c(cc3OC3(CCC(=O)CC3)C21)OC1OC(COC(=O)CC(=O)O)C(O)(CC#C4)C(O)C1O
• InChI: InChI=1S/C34H34O14/c1-42-20-6-5-18-26-28(47-29(18)30(20)43-2)19-12-16-4-3-9-34(41)23(15-44-25(38)14-24(36)37)46-32(27(39)31(34)40)45-21(16)13-22(19)48-33(26)10-7-17(35)8-11-33/h5-6,12-13,23,26-28,31-32,39-41H,7-11,14-15H2,1-2H3,(H,36,37)
• InChIKey: YAKOAKLURUIQHS-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 196.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid (CID 163098515) is 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid is COc1ccc2c(c1OC)OC1c3cc4c(cc3OC3(CCC(=O)CC3)C21)OC1OC(COC(=O)CC(=O)O)C(O)(CC#C4)C(O)C1O.

What is the InChIKey of 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid?

The InChIKey is YAKOAKLURUIQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O14/c1-42-20-6-5-18-26-28(47-29(18)30(20)43-2)19-12-16-4-3-9-34(41)23(15-44-25(38)14-24(36)37)46-32(27(39)31(34)40)45-21(16)13-22(19)48-33(26)10-7-17(35)8-11-33/h5-6,12-13,23,26-28,31-32,39-41H,7-11,14-15H2,1-2H3,(H,36,37).

What are the key properties of 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid?

3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid has a molecular weight of 666.63 g/mol, XLogP of 1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid is sourced from PubChem (CID 163098515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).