(1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C57H82N2O19 — CID 145005147

About (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

(1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 145005147) has the molecular formula C57H82N2O19 and a molecular weight of 1099.28 g/mol. Its IUPAC name is (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 145005147
• Molecular Formula: C57H82N2O19
• Molecular Weight: 1099.28 g/mol
• Exact Mass: 1098.55
• IUPAC Name: (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2OC[C@@H](O)[C@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)C[C@@H](O)CC(=O)O[C@@H]1[C@@H](C)CCC(O)CC(=O)c1ccc(N)cc1)C[C@H](O)[C@H]2C(=O)O
• InChI: InChI=1S/C57H82N2O19/c1-34-15-13-11-9-7-5-3-4-6-8-10-12-14-16-45(76-56-53(71)52(59)48(69)33-75-56)30-49-51(55(72)73)47(68)32-57(74,78-49)31-44(66)27-42(64)25-40(62)23-39(61)24-41(63)26-43(65)29-50(70)77-54(34)35(2)17-22-38(60)28-46(67)36-18-20-37(58)21-19-36/h3-16,18-21,34-35,38-40,42-45,47-49,51-54,56,60-62,64-66,68-69,71,74H,17,22-33,58-59H2,1-2H3,(H,72,73)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+/t34-,35-,38?,39+,40-,42-,43+,44-,45-,47-,48+,49-,51+,52-,53+,54-,56-,57+/m0/s1
• InChIKey: MINCKJBJFQRARE-BRYRGGDRSA-N
• XLogP: 1.90
• TPSA: 379.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.28
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The IUPAC name of (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 145005147) is (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-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 (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The canonical SMILES for (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2OC[C@@H](O)[C@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)C[C@@H](O)CC(=O)O[C@@H]1[C@@H](C)CCC(O)CC(=O)c1ccc(N)cc1)C[C@H](O)[C@H]2C(=O)O.

What is the InChIKey of (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The InChIKey is MINCKJBJFQRARE-BRYRGGDRSA-N. The full InChI is InChI=1S/C57H82N2O19/c1-34-15-13-11-9-7-5-3-4-6-8-10-12-14-16-45(76-56-53(71)52(59)48(69)33-75-56)30-49-51(55(72)73)47(68)32-57(74,78-49)31-44(66)27-42(64)25-40(62)23-39(61)24-41(63)26-43(65)29-50(70)77-54(34)35(2)17-22-38(60)28-46(67)36-18-20-37(58)21-19-36/h3-16,18-21,34-35,38-40,42-45,47-49,51-54,56,60-62,64-66,68-69,71,74H,17,22-33,58-59H2,1-2H3,(H,72,73)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+/t34-,35-,38?,39+,40-,42-,43+,44-,45-,47-,48+,49-,51+,52-,53+,54-,56-,57+/m0/s1.

What are the key properties of (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

(1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 1099.28 g/mol, XLogP of 1.90, 10 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(2S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 145005147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).