2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid

C62H91N3O19 — CID 6450279

About 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid

2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid (PubChem CID 6450279) has the molecular formula C62H91N3O19 and a molecular weight of 1182.41 g/mol. Its IUPAC name is 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid
• PubChem CID: 6450279
• Molecular Formula: C62H91N3O19
• Molecular Weight: 1182.41 g/mol
• Exact Mass: 1181.62
• IUPAC Name: 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid
• SMILES: CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(=O)NCC(=O)O)C(O)CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3C)/C=C/C=C/C=C/C=C\C=C/C=C/C=C/C2C)cc1
• InChI: InChI=1S/C62H91N3O19/c1-37-18-16-14-12-10-8-6-7-9-11-13-15-17-19-51(83-62-39(3)58(63)59(80)40(4)82-62)35-54(76)57(61(81)65-36-55(77)78)53(75)33-49(72)30-47(70)28-45(68)26-44(67)27-46(69)29-48(71)31-50(73)34-56(79)84-60(37)38(2)20-25-43(66)32-52(74)41-21-23-42(64-5)24-22-41/h6-19,21-24,37-40,43-47,50-51,53-54,57-60,62,64,66-70,73,75-76,80H,20,25-36,63H2,1-5H3,(H,65,81)(H,77,78)/b7-6-,10-8-,11-9+,14-12+,15-13+,18-16+,19-17+/t37?,38?,39-,40+,43?,44?,45?,46?,47?,50?,51?,53?,54?,57?,58+,59+,60?,62?/m0/s1
• InChIKey: MULIUBVVBQAVND-NQAACZLJSA-N
• XLogP: 2.98
• TPSA: 382.49 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.41
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid (CID 6450279) is 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid is CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(=O)NCC(=O)O)C(O)CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3C)/C=C/C=C/C=C/C=C\C=C/C=C/C=C/C2C)cc1.

What is the InChIKey of 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid?

The InChIKey is MULIUBVVBQAVND-NQAACZLJSA-N. The full InChI is InChI=1S/C62H91N3O19/c1-37-18-16-14-12-10-8-6-7-9-11-13-15-17-19-51(83-62-39(3)58(63)59(80)40(4)82-62)35-54(76)57(61(81)65-36-55(77)78)53(75)33-49(72)30-47(70)28-45(68)26-44(67)27-46(69)29-48(71)31-50(73)34-56(79)84-60(37)38(2)20-25-43(66)32-52(74)41-21-23-42(64-5)24-22-41/h6-19,21-24,37-40,43-47,50-51,53-54,57-60,62,64,66-70,73,75-76,80H,20,25-36,63H2,1-5H3,(H,65,81)(H,77,78)/b7-6-,10-8-,11-9+,14-12+,15-13+,18-16+,19-17+/t37?,38?,39-,40+,43?,44?,45?,46?,47?,50?,51?,53?,54?,57?,58+,59+,60?,62?/m0/s1.

What are the key properties of 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid?

2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid has a molecular weight of 1182.41 g/mol, XLogP of 2.98, 13 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(23E,25E,27E,29Z,31Z,33E,35E)-22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid is sourced from PubChem (CID 6450279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).