3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid

C41H40N2O13 — CID 162833774

About 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 162833774) has the molecular formula C41H40N2O13 and a molecular weight of 768.77 g/mol. Its IUPAC name is 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 162833774
• Molecular Formula: C41H40N2O13
• Molecular Weight: 768.77 g/mol
• Exact Mass: 768.25
• IUPAC Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES: COc1c2ccc3c1OC1c4c(Cn5cc6cc[nH]c6c5)cc(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc4OC(Cc4ccc(cc4)CCO2)C31
• InChI: InChI=1S/C41H40N2O13/c1-50-39-27-7-6-25-34-28(12-21-4-2-20(3-5-21)9-11-51-27)54-29-14-24(53-41-37(49)36(48)35(47)30(55-41)19-52-32(46)15-31(44)45)13-23(33(29)40(34)56-38(25)39)17-43-16-22-8-10-42-26(22)18-43/h2-8,10,13-14,16,18,28,30,34-37,40-42,47-49H,9,11-12,15,17,19H2,1H3,(H,44,45)
• InChIKey: UILZJWAVKOXJAL-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 200.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.77
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 162833774) is 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid is COc1c2ccc3c1OC1c4c(Cn5cc6cc[nH]c6c5)cc(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc4OC(Cc4ccc(cc4)CCO2)C31.

What is the InChIKey of 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The InChIKey is UILZJWAVKOXJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O13/c1-50-39-27-7-6-25-34-28(12-21-4-2-20(3-5-21)9-11-51-27)54-29-14-24(53-41-37(49)36(48)35(47)30(55-41)19-52-32(46)15-31(44)45)13-23(33(29)40(34)56-38(25)39)17-43-16-22-8-10-42-26(22)18-43/h2-8,10,13-14,16,18,28,30,34-37,40-42,47-49H,9,11-12,15,17,19H2,1H3,(H,44,45).

What are the key properties of 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 768.77 g/mol, XLogP of 3.39, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162833774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).