CAS 64309-01-9|N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxa...

General Information

Structure

Molecular Formula

C₅₂H₈₈N₂O₃₉

Molecular Mass

1365.24512

Exact Mass

1364.49642101

Charge

InChI

InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)88-40-21(10-60)85-47(24(54-15(4)63)43(40)91-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-46(23(53-14(3)62)42(41)90-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)

InChIKey

BCUMESVDMXHZRL-UHFFFAOYSA-N

Canonic Smiles

OCC(C(C(C(C=O)O)O)OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O)O)O)O

Isomeric Smiles

CC1C(C(C(C(O1)OC1C(OC(C(C1OC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC1C(OC(C(C1OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)CO)O)CO)O)O)O

Calculated Properties

JChem

Acid pKa

11.28789

H Acceptors

H Donor

LogD (pH = 5.5)

-14.446462

LogD (pH = 7.4)

-14.446514

Log P

-14.446461

Molar Refractivity

283.3539

Polarizability

119.00926

Polar Surface Area

649.55

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide

IUPAC Traditional name

Synonyms

DFpLNHLea-Lex-LacDifucosyl-para-lacto-N-hexaose from human milk

Names and Identifiers

Registration numbers

PubChem CID

5219625

PubChem SID

16222557224894088

CAS Number

64309-01-9

MDL Number