[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C34H42N2O8 — CID 6691890

About [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6691890) has the molecular formula C34H42N2O8 and a molecular weight of 606.72 g/mol. Its IUPAC name is [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6691890
• Molecular Formula: C34H42N2O8
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.29
• IUPAC Name: [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)C[C@@H](O)c3cccc(O)c3)O2)cc1
• InChI: InChI=1S/C34H42N2O8/c1-21-31(19-36(4)18-30(40)28-6-5-7-29(39)16-28)43-34(44-32(21)26-12-10-25(20-37)11-13-26)27-14-8-24(9-15-27)17-35-33(41)22(2)42-23(3)38/h5-16,21-22,30-32,34,37,39-40H,17-20H2,1-4H3,(H,35,41)/t21-,22+,30-,31+,32?,34+/m1/s1
• InChIKey: RRWPZENPUSITSL-WBKKFKQRSA-N
• XLogP: 3.91
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6691890) is [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)C[C@@H](O)c3cccc(O)c3)O2)cc1.

What is the InChIKey of [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is RRWPZENPUSITSL-WBKKFKQRSA-N. The full InChI is InChI=1S/C34H42N2O8/c1-21-31(19-36(4)18-30(40)28-6-5-7-29(39)16-28)43-34(44-32(21)26-12-10-25(20-37)11-13-26)27-14-8-24(9-15-27)17-35-33(41)22(2)42-23(3)38/h5-16,21-22,30-32,34,37,39-40H,17-20H2,1-4H3,(H,35,41)/t21-,22+,30-,31+,32?,34+/m1/s1.

What are the key properties of [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 606.72 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6691890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).