(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C34H52N4O11 — CID 162674171

IUPAC(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESCc1ccc(COC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2OCc2ccc(C)cc2)cc1
InChIInChI=1S/C34H52N4O11/c1-16-3-7-18(8-4-16)13-44-15-23-32(45-14-19-9-5-17(2)6-10-19)24(38)26(40)33(47-23)48-30-20(36)11-21(37)31(29(30)43)49-34-28(42)27(41)25(39)22(12-35)46-34/h3-10,20-34,39-43H,11-15,35-38H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-/m1/s1
InChIKeyQBFGQAIXGNHPQM-DTPHEGETSA-N
MW692.81 g/mol
LogP-2.23
Rot. Bonds12

About (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 162674171) has the molecular formula C34H52N4O11 and a molecular weight of 692.81 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
PubChem CID162674171
Molecular FormulaC34H52N4O11
Molecular Weight692.81 g/mol
Exact Mass692.36
IUPAC Name(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESCc1ccc(COC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2OCc2ccc(C)cc2)cc1
InChIInChI=1S/C34H52N4O11/c1-16-3-7-18(8-4-16)13-44-15-23-32(45-14-19-9-5-17(2)6-10-19)24(38)26(40)33(47-23)48-30-20(36)11-21(37)31(29(30)43)49-34-28(42)27(41)25(39)22(12-35)46-34/h3-10,20-34,39-43H,11-15,35-38H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-/m1/s1
InChIKeyQBFGQAIXGNHPQM-DTPHEGETSA-N
XLogP-2.23
TPSA260.61 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 5-2.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 162674171) is (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is Cc1ccc(COC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2OCc2ccc(C)cc2)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is QBFGQAIXGNHPQM-DTPHEGETSA-N. The full InChI is InChI=1S/C34H52N4O11/c1-16-3-7-18(8-4-16)13-44-15-23-32(45-14-19-9-5-17(2)6-10-19)24(38)26(40)33(47-23)48-30-20(36)11-21(37)31(29(30)43)49-34-28(42)27(41)25(39)22(12-35)46-34/h3-10,20-34,39-43H,11-15,35-38H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 692.81 g/mol, XLogP of -2.23, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(4-methylphenyl)methoxy]-6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162674171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).