(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol

C31H58N10O6 — CID 11513087

About (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol

(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol (PubChem CID 11513087) has the molecular formula C31H58N10O6 and a molecular weight of 666.87 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol
• PubChem CID: 11513087
• Molecular Formula: C31H58N10O6
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.45
• IUPAC Name: (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol
• SMILES: N[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(CCCCCCCCCn3cc(CCCO[C@H]4[C@H](O)[C@@H](O)[C@H](N)C[C@@H]4N)nn3)nn2)[C@H](O)C1O
• InChI: InChI=1S/C31H58N10O6/c32-22-16-24(34)30(28(44)26(22)42)46-14-8-10-20-18-40(38-36-20)12-6-4-2-1-3-5-7-13-41-19-21(37-39-41)11-9-15-47-31-25(35)17-23(33)27(43)29(31)45/h18-19,22-31,42-45H,1-17,32-35H2/t22-,23-,24+,25+,26+,27?,28-,29-,30-,31-/m1/s1
• InChIKey: DGHYJWHOVWATIO-NTMLXPABSA-N
• XLogP: -1.50
• TPSA: 264.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	-1.50
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-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol?

The IUPAC name of (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol (CID 11513087) is (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol.

What is the SMILES notation for (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol?

The canonical SMILES for (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol is N[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(CCCCCCCCCn3cc(CCCO[C@H]4[C@H](O)[C@@H](O)[C@H](N)C[C@@H]4N)nn3)nn2)[C@H](O)C1O.

What is the InChIKey of (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol?

The InChIKey is DGHYJWHOVWATIO-NTMLXPABSA-N. The full InChI is InChI=1S/C31H58N10O6/c32-22-16-24(34)30(28(44)26(22)42)46-14-8-10-20-18-40(38-36-20)12-6-4-2-1-3-5-7-13-41-19-21(37-39-41)11-9-15-47-31-25(35)17-23(33)27(43)29(31)45/h18-19,22-31,42-45H,1-17,32-35H2/t22-,23-,24+,25+,26+,27?,28-,29-,30-,31-/m1/s1.

What are the key properties of (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol?

(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol has a molecular weight of 666.87 g/mol, XLogP of -1.50, 20 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-[3-[1-[9-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]nonyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol is sourced from PubChem (CID 11513087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).