(3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol

C20H37NO10 — CID 118213759

About (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol

(3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol (PubChem CID 118213759) has the molecular formula C20H37NO10 and a molecular weight of 451.51 g/mol. Its IUPAC name is (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol
• PubChem CID: 118213759
• Molecular Formula: C20H37NO10
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.24
• IUPAC Name: (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol
• SMILES: CCC1O[C@H](O[C@@H]2C(C)C[C@@H](C)[C@@H](O)C2O[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(N)C(O)[C@@H]1O
• InChI: InChI=1S/C20H37NO10/c1-4-9-13(24)15(26)11(21)19(28-9)30-17-8(3)5-7(2)12(23)18(17)31-20-16(27)14(25)10(6-22)29-20/h7-20,22-27H,4-6,21H2,1-3H3/t7-,8?,9?,10-,11?,12-,13-,14?,15?,16+,17-,18?,19-,20+/m1/s1
• InChIKey: TYTADNXTJYGPOM-WWMRSIAYSA-N
• XLogP: -2.58
• TPSA: 184.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol?

The IUPAC name of (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol (CID 118213759) is (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol.

What is the SMILES notation for (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol?

The canonical SMILES for (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol is CCC1O[C@H](O[C@@H]2C(C)C[C@@H](C)[C@@H](O)C2O[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(N)C(O)[C@@H]1O.

What is the InChIKey of (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol?

The InChIKey is TYTADNXTJYGPOM-WWMRSIAYSA-N. The full InChI is InChI=1S/C20H37NO10/c1-4-9-13(24)15(26)11(21)19(28-9)30-17-8(3)5-7(2)12(23)18(17)31-20-16(27)14(25)10(6-22)29-20/h7-20,22-27H,4-6,21H2,1-3H3/t7-,8?,9?,10-,11?,12-,13-,14?,15?,16+,17-,18?,19-,20+/m1/s1.

What are the key properties of (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol?

(3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol has a molecular weight of 451.51 g/mol, XLogP of -2.58, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-5-amino-6-[(1R,3R,4R)-2-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-2-ethyloxane-3,4-diol is sourced from PubChem (CID 118213759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).