3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid

C29H28O13 — CID 163053283

About 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid

3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid (PubChem CID 163053283) has the molecular formula C29H28O13 and a molecular weight of 584.53 g/mol. Its IUPAC name is 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid
• PubChem CID: 163053283
• Molecular Formula: C29H28O13
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.15
• IUPAC Name: 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid
• SMILES: COc1ccc2c(c1OC)O[C@@H]1c3cc4c(cc3OC[C@@H]21)O[C@H]1O[C@H](COC(=O)CC(=O)O)[C@](O)(CC#C4)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H28O13/c1-36-17-6-5-14-16-11-38-19-9-18-13(8-15(19)24(16)42-25(14)26(17)37-2)4-3-7-29(35)20(12-39-22(32)10-21(30)31)41-28(40-18)23(33)27(29)34/h5-6,8-9,16,20,23-24,27-28,33-35H,7,10-12H2,1-2H3,(H,30,31)/t16-,20+,23+,24+,27+,28-,29+/m0/s1
• InChIKey: CTZSNIJMTSGKPV-FRYCPMPFSA-N
• XLogP: 0.64
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	0.64
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-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid (CID 163053283) is 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid is COc1ccc2c(c1OC)O[C@@H]1c3cc4c(cc3OC[C@@H]21)O[C@H]1O[C@H](COC(=O)CC(=O)O)[C@](O)(CC#C4)[C@H](O)[C@H]1O.

What is the InChIKey of 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid?

The InChIKey is CTZSNIJMTSGKPV-FRYCPMPFSA-N. The full InChI is InChI=1S/C29H28O13/c1-36-17-6-5-14-16-11-38-19-9-18-13(8-15(19)24(16)42-25(14)26(17)37-2)4-3-7-29(35)20(12-39-22(32)10-21(30)31)41-28(40-18)23(33)27(29)34/h5-6,8-9,16,20,23-24,27-28,33-35H,7,10-12H2,1-2H3,(H,30,31)/t16-,20+,23+,24+,27+,28-,29+/m0/s1.

What are the key properties of 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid?

3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid has a molecular weight of 584.53 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-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-yn-24-yl]methoxy]propanoic acid is sourced from PubChem (CID 163053283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).