3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol

C40H66N2O20 — CID 160770521

About 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol

3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol (PubChem CID 160770521) has the molecular formula C40H66N2O20 and a molecular weight of 894.96 g/mol. Its IUPAC name is 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
• PubChem CID: 160770521
• Molecular Formula: C40H66N2O20
• Molecular Weight: 894.96 g/mol
• Exact Mass: 894.42
• IUPAC Name: 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
• SMILES: CN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO.CN(CC(O)C(O)C1OC(c2ccccc2)OCC1O)CC(O)C(O)C1OC(c2ccccc2)OCC1O
• InChI: InChI=1S/C27H37NO10.C13H29NO10/c1-28(12-18(29)22(33)24-20(31)14-35-26(37-24)16-8-4-2-5-9-16)13-19(30)23(34)25-21(32)15-36-27(38-25)17-10-6-3-7-11-17;1-14(2-6(17)10(21)12(23)8(19)4-15)3-7(18)11(22)13(24)9(20)5-16/h2-11,18-27,29-34H,12-15H2,1H3;6-13,15-24H,2-5H2,1H3
• InChIKey: RZGFWSUJNCZWOK-UHFFFAOYSA-N
• XLogP: -6.90
• TPSA: 367.08 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.96
LogP ≤ 5	-6.90
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol?

The IUPAC name of 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol (CID 160770521) is 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol.

What is the SMILES notation for 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol?

The canonical SMILES for 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol is CN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO.CN(CC(O)C(O)C1OC(c2ccccc2)OCC1O)CC(O)C(O)C1OC(c2ccccc2)OCC1O.

What is the InChIKey of 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol?

The InChIKey is RZGFWSUJNCZWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO10.C13H29NO10/c1-28(12-18(29)22(33)24-20(31)14-35-26(37-24)16-8-4-2-5-9-16)13-19(30)23(34)25-21(32)15-36-27(38-25)17-10-6-3-7-11-17;1-14(2-6(17)10(21)12(23)8(19)4-15)3-7(18)11(22)13(24)9(20)5-16/h2-11,18-27,29-34H,12-15H2,1H3;6-13,15-24H,2-5H2,1H3.

What are the key properties of 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol?

3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol has a molecular weight of 894.96 g/mol, XLogP of -6.90, 22 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 160770521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).