(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol

C30H47Cl2N5O14 — CID 72551349

About (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol

(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol (PubChem CID 72551349) has the molecular formula C30H47Cl2N5O14 and a molecular weight of 772.63 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
• PubChem CID: 72551349
• Molecular Formula: C30H47Cl2N5O14
• Molecular Weight: 772.63 g/mol
• Exact Mass: 771.25
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
• SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@@H]4CO[C@@H](c5cc(Cl)cc(Cl)c5)O[C@H]4[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H47Cl2N5O14/c31-9-1-8(2-10(32)3-9)27-44-7-15-25(49-27)21(42)17(37)29(47-15)48-23-12(35)4-11(34)18(39)26(23)51-30-22(43)24(14(6-38)46-30)50-28-16(36)20(41)19(40)13(5-33)45-28/h1-3,11-30,38-43H,4-7,33-37H2/t11-,12+,13+,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
• InChIKey: JYOXGKKUZDZSNC-CQXNUXSXSA-N
• XLogP: -4.79
• TPSA: 325.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.63
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol (CID 72551349) is (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol.

What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?

The canonical SMILES for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@@H]4CO[C@@H](c5cc(Cl)cc(Cl)c5)O[C@H]4[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?

The InChIKey is JYOXGKKUZDZSNC-CQXNUXSXSA-N. The full InChI is InChI=1S/C30H47Cl2N5O14/c31-9-1-8(2-10(32)3-9)27-44-7-15-25(49-27)21(42)17(37)29(47-15)48-23-12(35)4-11(34)18(39)26(23)51-30-22(43)24(14(6-38)46-30)50-28-16(36)20(41)19(40)13(5-33)45-28/h1-3,11-30,38-43H,4-7,33-37H2/t11-,12+,13+,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?

(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol has a molecular weight of 772.63 g/mol, XLogP of -4.79, 9 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol is sourced from PubChem (CID 72551349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).