(3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol

C39H71N11O12 — CID 72950394

IUPAC(3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
SMILESCCCCCCc1cn(C[C@H]2O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](Cn5cc(CCCCCC)nn5)[C@@H](O[C@H]5OC(CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C39H71N11O12/c1-3-5-7-9-11-19-15-49(47-45-19)17-24-30(53)32(55)27(44)38(58-24)60-34-22(42)13-21(41)28(51)36(34)62-39-33(56)35(61-37-26(43)31(54)29(52)23(14-40)57-37)25(59-39)18-50-16-20(46-48-50)12-10-8-6-4-2/h15-16,21-39,51-56H,3-14,17-18,40-44H2,1-2H3/t21-,22+,23?,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+/m1/s1
InChIKeyDAZRFNOMCYKWSV-SKIWCLLJSA-N
MW886.06 g/mol
LogP-4.02
Rot. Bonds21

About (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol

(3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 72950394) has the molecular formula C39H71N11O12 and a molecular weight of 886.06 g/mol. Its IUPAC name is (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
PubChem CID72950394
Molecular FormulaC39H71N11O12
Molecular Weight886.06 g/mol
Exact Mass885.53
IUPAC Name(3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
SMILESCCCCCCc1cn(C[C@H]2O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](Cn5cc(CCCCCC)nn5)[C@@H](O[C@H]5OC(CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C39H71N11O12/c1-3-5-7-9-11-19-15-49(47-45-19)17-24-30(53)32(55)27(44)38(58-24)60-34-22(42)13-21(41)28(51)36(34)62-39-33(56)35(61-37-26(43)31(54)29(52)23(14-40)57-37)25(59-39)18-50-16-20(46-48-50)12-10-8-6-4-2/h15-16,21-39,51-56H,3-14,17-18,40-44H2,1-2H3/t21-,22+,23?,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+/m1/s1
InChIKeyDAZRFNOMCYKWSV-SKIWCLLJSA-N
XLogP-4.02
TPSA368.28 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.06
LogP ≤ 5-4.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol (CID 72950394) is (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol is CCCCCCc1cn(C[C@H]2O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](Cn5cc(CCCCCC)nn5)[C@@H](O[C@H]5OC(CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)nn1.
What is the InChIKey of (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol?
The InChIKey is DAZRFNOMCYKWSV-SKIWCLLJSA-N. The full InChI is InChI=1S/C39H71N11O12/c1-3-5-7-9-11-19-15-49(47-45-19)17-24-30(53)32(55)27(44)38(58-24)60-34-22(42)13-21(41)28(51)36(34)62-39-33(56)35(61-37-26(43)31(54)29(52)23(14-40)57-37)25(59-39)18-50-16-20(46-48-50)12-10-8-6-4-2/h15-16,21-39,51-56H,3-14,17-18,40-44H2,1-2H3/t21-,22+,23?,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+/m1/s1.
What are the key properties of (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol?
(3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 886.06 g/mol, XLogP of -4.02, 21 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-[(4-hexyltriazol-1-yl)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-[(4-hexyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 72950394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).