3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid

C33H34O13 — CID 163042087

About 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid

3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid (PubChem CID 163042087) has the molecular formula C33H34O13 and a molecular weight of 638.62 g/mol. Its IUPAC name is 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid
• PubChem CID: 163042087
• Molecular Formula: C33H34O13
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.20
• IUPAC Name: 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid
• SMILES: COc1ccc2c(c1OC)OC1c3cc4c(cc3OC3(CCCC3)C21)OC1OC(COC(=O)CC(=O)O)C(O)(CC#C4)C(O)C1O
• InChI: InChI=1S/C33H34O13/c1-40-19-8-7-17-25-27(45-28(17)29(19)41-2)18-12-16-6-5-11-33(39)22(15-42-24(36)14-23(34)35)44-31(26(37)30(33)38)43-20(16)13-21(18)46-32(25)9-3-4-10-32/h7-8,12-13,22,25-27,30-31,37-39H,3-4,9-11,14-15H2,1-2H3,(H,34,35)
• InChIKey: DWJGVGRETWMAFN-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid (CID 163042087) is 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid is COc1ccc2c(c1OC)OC1c3cc4c(cc3OC3(CCCC3)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-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid?

The InChIKey is DWJGVGRETWMAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O13/c1-40-19-8-7-17-25-27(45-28(17)29(19)41-2)18-12-16-6-5-11-33(39)22(15-42-24(36)14-23(34)35)44-31(26(37)30(33)38)43-20(16)13-21(18)46-32(25)9-3-4-10-32/h7-8,12-13,22,25-27,30-31,37-39H,3-4,9-11,14-15H2,1-2H3,(H,34,35).

What are the key properties of 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid?

3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid has a molecular weight of 638.62 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[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'-cyclopentane]-24-yl)methoxy]propanoic acid is sourced from PubChem (CID 163042087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).