(2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol

C27H52N6O11 — CID 154027298

About (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol

(2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 154027298) has the molecular formula C27H52N6O11 and a molecular weight of 636.74 g/mol. Its IUPAC name is (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 154027298
• Molecular Formula: C27H52N6O11
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.37
• IUPAC Name: (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: CNC1C(O[C@H]2OC(CO)[C@@H](NC3CCC(N)CC3)C(O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)C3O)OC2C1O
• InChI: InChI=1S/C27H52N6O11/c1-32-17-20(37)24-14(7-13(31)25(43-24)42-23-12(30)6-11(29)18(35)21(23)38)40-26(17)44-27-22(39)19(36)16(15(8-34)41-27)33-10-4-2-9(28)3-5-10/h9-27,32-39H,2-8,28-31H2,1H3/t9?,10?,11-,12?,13?,14+,15?,16-,17?,18?,19?,20?,21?,22?,23-,24?,25+,26?,27-/m1/s1
• InChIKey: JYWNCEPWDINGHK-SKKSFGSPSA-N
• XLogP: -6.05
• TPSA: 295.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	-6.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol (CID 154027298) is (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol is CNC1C(O[C@H]2OC(CO)[C@@H](NC3CCC(N)CC3)C(O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)C3O)OC2C1O.

What is the InChIKey of (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is JYWNCEPWDINGHK-SKKSFGSPSA-N. The full InChI is InChI=1S/C27H52N6O11/c1-32-17-20(37)24-14(7-13(31)25(43-24)42-23-12(30)6-11(29)18(35)21(23)38)40-26(17)44-27-22(39)19(36)16(15(8-34)41-27)33-10-4-2-9(28)3-5-10/h9-27,32-39H,2-8,28-31H2,1H3/t9?,10?,11-,12?,13?,14+,15?,16-,17?,18?,19?,20?,21?,22?,23-,24?,25+,26?,27-/m1/s1.

What are the key properties of (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol?

(2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 636.74 g/mol, XLogP of -6.05, 8 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 154027298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).