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

C23H45N5O11 — CID 13320672

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

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 13320672) has the molecular formula C23H45N5O11 and a molecular weight of 567.64 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 13320672
• Molecular Formula: C23H45N5O11
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.31
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: CCN[C@@H]1C[C@@H]2O[C@H](O[C@H]3O[C@@H](CO)[C@@H](N)[C@H](O)[C@H]3O)[C@@H](NC)[C@@H](O)[C@H]2O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N
• InChI: InChI=1S/C23H45N5O11/c1-3-28-9-5-10-20(38-21(9)37-19-8(25)4-7(24)14(30)17(19)33)16(32)13(27-2)22(35-10)39-23-18(34)15(31)12(26)11(6-29)36-23/h7-23,27-34H,3-6,24-26H2,1-2H3/t7-,8+,9-,10+,11+,12-,13+,14+,15+,16-,17-,18-,19-,20+,21+,22-,23-/m1/s1
• InChIKey: ZGVYMVDRZLHYIK-ZVOQDRLQSA-N
• XLogP: -6.30
• TPSA: 269.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	-6.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol (CID 13320672) is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol is CCN[C@@H]1C[C@@H]2O[C@H](O[C@H]3O[C@@H](CO)[C@@H](N)[C@H](O)[C@H]3O)[C@@H](NC)[C@@H](O)[C@H]2O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N.

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

The InChIKey is ZGVYMVDRZLHYIK-ZVOQDRLQSA-N. The full InChI is InChI=1S/C23H45N5O11/c1-3-28-9-5-10-20(38-21(9)37-19-8(25)4-7(24)14(30)17(19)33)16(32)13(27-2)22(35-10)39-23-18(34)15(31)12(26)11(6-29)36-23/h7-23,27-34H,3-6,24-26H2,1-2H3/t7-,8+,9-,10+,11+,12-,13+,14+,15+,16-,17-,18-,19-,20+,21+,22-,23-/m1/s1.

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

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 567.64 g/mol, XLogP of -6.30, 8 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 13320672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).