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

C58H82N2O17 — CID 145005182

About (19E,21E,23E,25E,27E,29E,31E)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-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)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 145005182) has the molecular formula C58H82N2O17 and a molecular weight of 1079.29 g/mol. Its IUPAC name is (19E,21E,23E,25E,27E,29E,31E)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-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)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 145005182
• Molecular Formula: C58H82N2O17
• Molecular Weight: 1079.29 g/mol
• Exact Mass: 1078.56
• IUPAC Name: (19E,21E,23E,25E,27E,29E,31E)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-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(O[C@@H]2OCC(O)[C@H](N)C2O)CC2OC(O)(CCCC(O)CCCC(=O)CC(O)CC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O
• InChI: InChI=1S/C58H82N2O17/c1-36-18-14-12-10-8-6-4-5-7-9-11-13-15-22-45(75-57-54(70)53(60)49(68)35-74-57)32-50-52(56(71)72)48(67)34-58(73,77-50)27-17-21-41(61)19-16-20-42(62)29-43(63)30-44(64)31-51(69)76-55(36)38(3)28-37(2)46(65)33-47(66)39-23-25-40(59)26-24-39/h4-15,18,22-26,36-38,41,43,45-46,48-50,52-55,57,61,63,65,67-68,70,73H,16-17,19-21,27-35,59-60H2,1-3H3,(H,71,72)/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,22-15+/t36?,37?,38?,41?,43?,45?,46?,48?,49?,50?,52?,53-,54?,55?,57-,58?/m0/s1
• InChIKey: WZVZYHRAFVNNBE-ZWIQWRMWSA-N
• XLogP: 4.41
• TPSA: 336.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.29
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-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)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 145005182) is (19E,21E,23E,25E,27E,29E,31E)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-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)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-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)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-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(O[C@@H]2OCC(O)[C@H](N)C2O)CC2OC(O)(CCCC(O)CCCC(=O)CC(O)CC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)O.

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

The InChIKey is WZVZYHRAFVNNBE-ZWIQWRMWSA-N. The full InChI is InChI=1S/C58H82N2O17/c1-36-18-14-12-10-8-6-4-5-7-9-11-13-15-22-45(75-57-54(70)53(60)49(68)35-74-57)32-50-52(56(71)72)48(67)34-58(73,77-50)27-17-21-41(61)19-16-20-42(62)29-43(63)30-44(64)31-51(69)76-55(36)38(3)28-37(2)46(65)33-47(66)39-23-25-40(59)26-24-39/h4-15,18,22-26,36-38,41,43,45-46,48-50,52-55,57,61,63,65,67-68,70,73H,16-17,19-21,27-35,59-60H2,1-3H3,(H,71,72)/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,22-15+/t36?,37?,38?,41?,43?,45?,46?,48?,49?,50?,52?,53-,54?,55?,57-,58?/m0/s1.

What are the key properties of (19E,21E,23E,25E,27E,29E,31E)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-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)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 1079.29 g/mol, XLogP of 4.41, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (19E,21E,23E,25E,27E,29E,31E)-33-[(2S,4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,5,11,37-tetrahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 145005182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).