1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid

C52H81N3O19 — CID 129045437

About 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid

1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 129045437) has the molecular formula C52H81N3O19 and a molecular weight of 1052.22 g/mol. Its IUPAC name is 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 129045437
• Molecular Formula: C52H81N3O19
• Molecular Weight: 1052.22 g/mol
• Exact Mass: 1051.55
• IUPAC Name: 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2NC(=O)N(O)CC1(C(=O)O)CC1
• InChI: InChI=1S/C52H81N3O19/c1-30-17-15-13-11-9-7-5-6-8-10-12-14-16-18-37(73-48-47(65)43(53)46(64)33(4)72-48)26-41-44(54-50(68)55(70)29-51(21-22-51)49(66)67)40(61)28-52(69,74-41)27-36(58)24-39(60)38(59)20-19-34(56)23-35(57)25-42(62)71-32(3)31(2)45(30)63/h5-18,30-41,43-48,56-61,63-65,69-70H,19-29,53H2,1-4H3,(H,54,68)(H,66,67)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41-,43-,44+,45+,46+,47-,48-,52+/m0/s1
• InChIKey: RYLWMWFPOFDXTE-XTFJMJOASA-N
• XLogP: 0.65
• TPSA: 372.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.22
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid (CID 129045437) is 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid is C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2NC(=O)N(O)CC1(C(=O)O)CC1.

What is the InChIKey of 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is RYLWMWFPOFDXTE-XTFJMJOASA-N. The full InChI is InChI=1S/C52H81N3O19/c1-30-17-15-13-11-9-7-5-6-8-10-12-14-16-18-37(73-48-47(65)43(53)46(64)33(4)72-48)26-41-44(54-50(68)55(70)29-51(21-22-51)49(66)67)40(61)28-52(69,74-41)27-36(58)24-39(60)38(59)20-19-34(56)23-35(57)25-42(62)71-32(3)31(2)45(30)63/h5-18,30-41,43-48,56-61,63-65,69-70H,19-29,53H2,1-4H3,(H,54,68)(H,66,67)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41-,43-,44+,45+,46+,47-,48-,52+/m0/s1.

What are the key properties of 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid?

1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 1052.22 g/mol, XLogP of 0.65, 6 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoyl-hydroxyamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129045437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).