(2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C31H65N9O14 — CID 10212700

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

(2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 10212700) has the molecular formula C31H65N9O14 and a molecular weight of 787.91 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 10212700
• Molecular Formula: C31H65N9O14
• Molecular Weight: 787.91 g/mol
• Exact Mass: 787.47
• IUPAC Name: (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: CN(C[C@@H](O)COC1[C@@H](O[C@@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]2N)[C@H](N)C[C@H](N)[C@H]1O)C[C@@H](O)COC1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N
• InChI: InChI=1S/C31H65N9O14/c1-40(6-10(41)8-49-28-20(43)12(34)2-14(36)26(28)53-30-18(38)24(47)22(45)16(4-32)51-30)7-11(42)9-50-29-21(44)13(35)3-15(37)27(29)54-31-19(39)25(48)23(46)17(5-33)52-31/h10-31,41-48H,2-9,32-39H2,1H3/t10-,11-,12-,13+,14+,15-,16-,17+,18-,19+,20+,21-,22-,23+,24-,25+,26-,27+,28?,29?,30-,31+/m1/s1
• InChIKey: NVIRTRIQBZUKOZ-XEVBSICUSA-N
• XLogP: -10.52
• TPSA: 428.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.91
LogP ≤ 5	-10.52
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The IUPAC name of (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 10212700) is (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

What is the SMILES notation for (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The canonical SMILES for (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN(C[C@@H](O)COC1[C@@H](O[C@@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]2N)[C@H](N)C[C@H](N)[C@H]1O)C[C@@H](O)COC1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N.

What is the InChIKey of (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The InChIKey is NVIRTRIQBZUKOZ-XEVBSICUSA-N. The full InChI is InChI=1S/C31H65N9O14/c1-40(6-10(41)8-49-28-20(43)12(34)2-14(36)26(28)53-30-18(38)24(47)22(45)16(4-32)51-30)7-11(42)9-50-29-21(44)13(35)3-15(37)27(29)54-31-19(39)25(48)23(46)17(5-33)52-31/h10-31,41-48H,2-9,32-39H2,1H3/t10-,11-,12-,13+,14+,15-,16-,17+,18-,19+,20+,21-,22-,23+,24-,25+,26-,27+,28?,29?,30-,31+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

(2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 787.91 g/mol, XLogP of -10.52, 16 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,3R,4S,6R)-4,6-diamino-2-[(2R)-3-[[(2R)-3-[(2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-hydroxypropyl]-methylamino]-2-hydroxypropoxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 10212700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).