3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid

C42H44N4O13 — CID 163099266

About 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid

3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid (PubChem CID 163099266) has the molecular formula C42H44N4O13 and a molecular weight of 812.83 g/mol. Its IUPAC name is 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid
• PubChem CID: 163099266
• Molecular Formula: C42H44N4O13
• Molecular Weight: 812.83 g/mol
• Exact Mass: 812.29
• IUPAC Name: 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid
• SMILES: COc1c2ccc3c1OC1c4c(Cn5cc6cc[nH]c6c5)cc(OC5OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C5O)cc4OC(Cc4ccc(cc4)CCO2)C31
• InChI: InChI=1S/C42H44N4O13/c1-53-37-26-7-6-24-32-27(12-20-4-2-19(3-5-20)9-11-54-26)56-28-14-23(13-22(31(28)38(32)58-36(24)37)17-46-16-21-8-10-45-25(21)18-46)55-42-35(52)33(50)34(51)39(59-42)40(41(43)44)57-30(49)15-29(47)48/h2-8,10,13-14,16,18,27,32-35,38-42,45,50-52H,9,11-12,15,17,43-44H2,1H3,(H,47,48)
• InChIKey: SXGNNWZIASQJFC-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 252.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.83
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid (CID 163099266) is 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid is COc1c2ccc3c1OC1c4c(Cn5cc6cc[nH]c6c5)cc(OC5OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C5O)cc4OC(Cc4ccc(cc4)CCO2)C31.

What is the InChIKey of 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid?

The InChIKey is SXGNNWZIASQJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N4O13/c1-53-37-26-7-6-24-32-27(12-20-4-2-19(3-5-20)9-11-54-26)56-28-14-23(13-22(31(28)38(32)58-36(24)37)17-46-16-21-8-10-45-25(21)18-46)55-42-35(52)33(50)34(51)39(59-42)40(41(43)44)57-30(49)15-29(47)48/h2-8,10,13-14,16,18,27,32-35,38-42,45,50-52H,9,11-12,15,17,43-44H2,1H3,(H,47,48).

What are the key properties of 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid?

3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid has a molecular weight of 812.83 g/mol, XLogP of 2.00, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-diamino-1-[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]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163099266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).