3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid

C37H41NO16 — CID 162821881

About 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162821881) has the molecular formula C37H41NO16 and a molecular weight of 755.73 g/mol. Its IUPAC name is 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162821881
• Molecular Formula: C37H41NO16
• Molecular Weight: 755.73 g/mol
• Exact Mass: 755.24
• IUPAC Name: 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: NCCOC1OC(COC(=O)CC(=O)O)C(OCCCO)C(O)C1OOc1cc2c(cc1Cc1cccc(O)c1)OCC1c3cc4c(cc3OC21)OCO4
• InChI: InChI=1S/C37H41NO16/c38-5-8-46-37-36(33(44)35(45-7-2-6-39)30(52-37)17-48-32(43)15-31(41)42)54-53-25-13-23-26(11-20(25)9-19-3-1-4-21(40)10-19)47-16-24-22-12-28-29(50-18-49-28)14-27(22)51-34(23)24/h1,3-4,10-14,24,30,33-37,39-40,44H,2,5-9,15-18,38H2,(H,41,42)
• InChIKey: DCBOJDXYMPQHOY-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 233.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.73
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162821881) is 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid is NCCOC1OC(COC(=O)CC(=O)O)C(OCCCO)C(O)C1OOc1cc2c(cc1Cc1cccc(O)c1)OCC1c3cc4c(cc3OC21)OCO4.

What is the InChIKey of 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is DCBOJDXYMPQHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO16/c38-5-8-46-37-36(33(44)35(45-7-2-6-39)30(52-37)17-48-32(43)15-31(41)42)54-53-25-13-23-26(11-20(25)9-19-3-1-4-21(40)10-19)47-16-24-22-12-28-29(50-18-49-28)14-27(22)51-34(23)24/h1,3-4,10-14,24,30,33-37,39-40,44H,2,5-9,15-18,38H2,(H,41,42).

What are the key properties of 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 755.73 g/mol, XLogP of 1.85, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2-aminoethoxy)-4-hydroxy-5-[[16-[(3-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162821881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).