(1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol

C30H56N10O6 — CID 11628869

About (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol

(1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol (PubChem CID 11628869) has the molecular formula C30H56N10O6 and a molecular weight of 652.84 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol
• PubChem CID: 11628869
• Molecular Formula: C30H56N10O6
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.44
• IUPAC Name: (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol
• SMILES: N[C@@H]1C[C@H](N)[C@@H](OCCCCc2cn(CCCCCCn3cc(CCCCO[C@H]4[C@H](O)[C@@H](O)[C@H](N)C[C@@H]4N)nn3)nn2)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H56N10O6/c31-21-15-23(33)29(27(43)25(21)41)45-13-7-3-9-19-17-39(37-35-19)11-5-1-2-6-12-40-18-20(36-38-40)10-4-8-14-46-30-24(34)16-22(32)26(42)28(30)44/h17-18,21-30,41-44H,1-16,31-34H2/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1
• InChIKey: UMBRLBMJFIIVOS-NQXIBGIKSA-N
• XLogP: -1.89
• TPSA: 264.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol?

The IUPAC name of (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol (CID 11628869) is (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol.

What is the SMILES notation for (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol?

The canonical SMILES for (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol is N[C@@H]1C[C@H](N)[C@@H](OCCCCc2cn(CCCCCCn3cc(CCCCO[C@H]4[C@H](O)[C@@H](O)[C@H](N)C[C@@H]4N)nn3)nn2)[C@H](O)[C@H]1O.

What is the InChIKey of (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol?

The InChIKey is UMBRLBMJFIIVOS-NQXIBGIKSA-N. The full InChI is InChI=1S/C30H56N10O6/c31-21-15-23(33)29(27(43)25(21)41)45-13-7-3-9-19-17-39(37-35-19)11-5-1-2-6-12-40-18-20(36-38-40)10-4-8-14-46-30-24(34)16-22(32)26(42)28(30)44/h17-18,21-30,41-44H,1-16,31-34H2/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1.

What are the key properties of (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol?

(1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol has a molecular weight of 652.84 g/mol, XLogP of -1.89, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol is sourced from PubChem (CID 11628869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).