(19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C57H81NO17 — CID 145040898

About (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

(19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 145040898) has the molecular formula C57H81NO17 and a molecular weight of 1052.26 g/mol. Its IUPAC name is (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

• Compound Name: (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 145040898
• Molecular Formula: C57H81NO17
• Molecular Weight: 1052.26 g/mol
• Exact Mass: 1051.55
• IUPAC Name: (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2CCC(O)CO2)CC2OC(O)(CC(O)CC(O)CCCC(O)CC(O)CC(=O)CC(=O)OC1C(C)CCC(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O
• InChI: InChI=1S/C57H81NO17/c1-37-16-13-11-9-7-5-3-4-6-8-10-12-14-19-48(73-53-27-26-44(62)36-72-53)33-51-54(56(69)70)50(67)35-57(71,75-51)34-47(65)29-42(60)18-15-17-41(59)28-45(63)30-46(64)32-52(68)74-55(37)38(2)20-25-43(61)31-49(66)39-21-23-40(58)24-22-39/h3-14,16,19,21-24,37-38,41-45,47-48,50-51,53-55,59-63,65,67,71H,15,17-18,20,25-36,58H2,1-2H3,(H,69,70)/b4-3+,7-5+,8-6+,11-9+,12-10+,16-13+,19-14+
• InChIKey: HXOPHPVDSWNYOT-PLYLMYETSA-N
• XLogP: 5.02
• TPSA: 313.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1052.26
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 145040898) is (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

What is the SMILES notation for (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The canonical SMILES for (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2CCC(O)CO2)CC2OC(O)(CC(O)CC(O)CCCC(O)CC(O)CC(=O)CC(=O)OC1C(C)CCC(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O.

What is the InChIKey of (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The InChIKey is HXOPHPVDSWNYOT-PLYLMYETSA-N. The full InChI is InChI=1S/C57H81NO17/c1-37-16-13-11-9-7-5-3-4-6-8-10-12-14-19-48(73-53-27-26-44(62)36-72-53)33-51-54(56(69)70)50(67)35-57(71,75-51)34-47(65)29-42(60)18-15-17-41(59)28-45(63)30-46(64)32-52(68)74-55(37)38(2)20-25-43(61)31-49(66)39-21-23-40(58)24-22-39/h3-14,16,19,21-24,37-38,41-45,47-48,50-51,53-55,59-63,65,67,71H,15,17-18,20,25-36,58H2,1-2H3,(H,69,70)/b4-3+,7-5+,8-6+,11-9+,12-10+,16-13+,19-14+.

What are the key properties of (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

(19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 1052.26 g/mol, XLogP of 5.02, 10 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-33-(5-hydroxyoxan-2-yl)oxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 145040898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).