(1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide

C54H87N3O18 — CID 178014840

About (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide

(1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide (PubChem CID 178014840) has the molecular formula C54H87N3O18 and a molecular weight of 1066.29 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide.

Molecular Properties

• Compound Name: (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide
• PubChem CID: 178014840
• Molecular Formula: C54H87N3O18
• Molecular Weight: 1066.29 g/mol
• Exact Mass: 1065.60
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide
• SMILES: C[C@@H]1[C@H](OC2C[C@@H](O)[C@@H](O)[C@H](C)O2)[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@](C)(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]2C(=O)NN
• InChI: InChI=1S/C54H87N3O18/c1-30-19-17-15-13-11-9-7-8-10-12-14-16-18-20-38(73-53-50(68)47(55)49(67)34(5)72-53)26-43-46(52(69)57-56)42(64)29-54(6,75-43)28-37(60)24-40(62)39(61)22-21-35(58)23-36(59)25-44(65)70-32(3)31(2)51(30)74-45-27-41(63)48(66)33(4)71-45/h7-20,30-43,45-51,53,58-64,66-68H,21-29,55-56H2,1-6H3,(H,57,69)/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t30-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,45?,46+,47-,48-,49+,50-,51+,53-,54+/m0/s1
• InChIKey: FSOQASIYNHZUJI-HIOKXGNCSA-N
• XLogP: 0.57
• TPSA: 355.89 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.29
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide?

The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide (CID 178014840) is (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide.

What is the SMILES notation for (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide?

The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide is C[C@@H]1[C@H](OC2C[C@@H](O)[C@@H](O)[C@H](C)O2)[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@](C)(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]2C(=O)NN.

What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide?

The InChIKey is FSOQASIYNHZUJI-HIOKXGNCSA-N. The full InChI is InChI=1S/C54H87N3O18/c1-30-19-17-15-13-11-9-7-8-10-12-14-16-18-20-38(73-53-50(68)47(55)49(67)34(5)72-53)26-43-46(52(69)57-56)42(64)29-54(6,75-43)28-37(60)24-40(62)39(61)22-21-35(58)23-36(59)25-44(65)70-32(3)31(2)51(30)74-45-27-41(63)48(66)33(4)71-45/h7-20,30-43,45-51,53,58-64,66-68H,21-29,55-56H2,1-6H3,(H,57,69)/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t30-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,45?,46+,47-,48-,49+,50-,51+,53-,54+/m0/s1.

What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide?

(1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide has a molecular weight of 1066.29 g/mol, XLogP of 0.57, 5 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,16S,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-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,37-hexahydroxy-1,15,16,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carbohydrazide is sourced from PubChem (CID 178014840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).