(2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide

C24H46N6O13 — CID 140891140

About (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide

(2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide (PubChem CID 140891140) has the molecular formula C24H46N6O13 and a molecular weight of 626.66 g/mol. Its IUPAC name is (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide
• PubChem CID: 140891140
• Molecular Formula: C24H46N6O13
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.31
• IUPAC Name: (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide
• SMILES: CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)[C@H](N)CO)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O
• InChI: InChI=1S/C24H46N6O13/c1-29-13-16(35)20-10(3-8(27)22(42-20)41-19-7(26)2-6(25)14(33)17(19)36)39-23(13)43-24-18(37)15(34)12(11(5-32)40-24)30-21(38)9(28)4-31/h6-20,22-24,29,31-37H,2-5,25-28H2,1H3,(H,30,38)/t6-,7?,8?,9-,10+,11?,12-,13?,14?,15+,16?,17-,18?,19-,20?,22+,23?,24-/m1/s1
• InChIKey: LNVRHWYHRJRLFN-RWGUIIJWSA-N
• XLogP: -8.47
• TPSA: 332.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	-8.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide?

The IUPAC name of (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide (CID 140891140) is (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide.

What is the SMILES notation for (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide?

The canonical SMILES for (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide is CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)[C@H](N)CO)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.

What is the InChIKey of (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide?

The InChIKey is LNVRHWYHRJRLFN-RWGUIIJWSA-N. The full InChI is InChI=1S/C24H46N6O13/c1-29-13-16(35)20-10(3-8(27)22(42-20)41-19-7(26)2-6(25)14(33)17(19)36)39-23(13)43-24-18(37)15(34)12(11(5-32)40-24)30-21(38)9(28)4-31/h6-20,22-24,29,31-37H,2-5,25-28H2,1H3,(H,30,38)/t6-,7?,8?,9-,10+,11?,12-,13?,14?,15+,16?,17-,18?,19-,20?,22+,23?,24-/m1/s1.

What are the key properties of (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide?

(2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide has a molecular weight of 626.66 g/mol, XLogP of -8.47, 9 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide is sourced from PubChem (CID 140891140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).