(3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one

C30H58N6O16 — CID 159400913

About (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one

(3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one (PubChem CID 159400913) has the molecular formula C30H58N6O16 and a molecular weight of 758.82 g/mol. Its IUPAC name is (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one
• PubChem CID: 159400913
• Molecular Formula: C30H58N6O16
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.39
• IUPAC Name: (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one
• SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](CC(=O)[C@@H](O)[C@@H](O)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCCO)[C@@H](O)C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H58N6O16/c31-6-15(41)21(43)14(40)4-10-3-11(33)25(50-28-12(34)5-13(39)17(48-28)8-36-1-2-37)27(20(10)42)52-30-24(46)26(18(9-38)49-30)51-29-19(35)23(45)22(44)16(7-32)47-29/h10-13,15-30,36-39,41-46H,1-9,31-35H2/t10-,11-,12+,13-,15-,16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-/m0/s1
• InChIKey: HPPQRYFCQHEVGQ-VYOFHVPYSA-N
• XLogP: -9.31
• TPSA: 396.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	-9.31
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one?

The IUPAC name of (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one (CID 159400913) is (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one.

What is the SMILES notation for (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one?

The canonical SMILES for (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](CC(=O)[C@@H](O)[C@@H](O)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCCO)[C@@H](O)C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one?

The InChIKey is HPPQRYFCQHEVGQ-VYOFHVPYSA-N. The full InChI is InChI=1S/C30H58N6O16/c31-6-15(41)21(43)14(40)4-10-3-11(33)25(50-28-12(34)5-13(39)17(48-28)8-36-1-2-37)27(20(10)42)52-30-24(46)26(18(9-38)49-30)51-29-19(35)23(45)22(44)16(7-32)47-29/h10-13,15-30,36-39,41-46H,1-9,31-35H2/t10-,11-,12+,13-,15-,16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-/m0/s1.

What are the key properties of (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one?

(3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one has a molecular weight of 758.82 g/mol, XLogP of -9.31, 17 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one is sourced from PubChem (CID 159400913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).