N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide

C69H118N2O43 — CID 59491086

About N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide

N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide (PubChem CID 59491086) has the molecular formula C69H118N2O43 and a molecular weight of 1663.67 g/mol. Its IUPAC name is N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 59491086
• Molecular Formula: C69H118N2O43
• Molecular Weight: 1663.67 g/mol
• Exact Mass: 1662.71
• IUPAC Name: N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
• SMILES: CCCO[C@@H]1OC(C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)C(O)C2O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(C)[C@H](O)[C@@H](O[C@@H]3OC(C)[C@H](O)[C@@H](O)C3O[C@@H]3OC(C)[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)C(O)C4O)C3O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(C)[C@H](O)[C@@H](O[C@@H]5OC(C)[C@H](O)[C@@H](O)C5O)C4C)C3NC(C)=O)C2C)C1NC(C)=O
• InChI: InChI=1S/C69H118N2O43/c1-12-13-95-67-58(55(38(82)24(8)99-67)110-65-49(93)45(89)40(84)28(14-72)104-65)113-62-32(70-26(10)76)53(42(86)30(16-74)102-62)109-61-19(3)52(37(81)23(7)97-61)107-68-57(47(91)35(79)21(5)100-68)112-69-59(56(39(83)25(9)101-69)111-66-50(94)46(90)41(85)29(15-73)105-66)114-63-33(71-27(11)77)54(43(87)31(17-75)103-63)108-60-18(2)51(36(80)22(6)96-60)106-64-48(92)44(88)34(78)20(4)98-64/h18-25,28-69,72-75,78-94H,12-17H2,1-11H3,(H,70,76)(H,71,77)/t18?,19?,20?,21?,22?,23?,24?,25?,28-,29-,30?,31?,32?,33?,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44-,45?,46?,47-,48?,49?,50?,51+,52+,53-,54-,55-,56-,57?,58?,59?,60+,61+,62+,63+,64+,65-,66-,67-,68+,69+/m1/s1
• InChIKey: MEHDOIJQWRXMFX-PXDMRMQVSA-N
• XLogP: -12.37
• TPSA: 667.63 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 43
• Rotatable Bonds: 27
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.67
LogP ≤ 5	-12.37
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide?

The IUPAC name of N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide (CID 59491086) is N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide is CCCO[C@@H]1OC(C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)C(O)C2O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(C)[C@H](O)[C@@H](O[C@@H]3OC(C)[C@H](O)[C@@H](O)C3O[C@@H]3OC(C)[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)C(O)C4O)C3O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(C)[C@H](O)[C@@H](O[C@@H]5OC(C)[C@H](O)[C@@H](O)C5O)C4C)C3NC(C)=O)C2C)C1NC(C)=O.

What is the InChIKey of N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide?

The InChIKey is MEHDOIJQWRXMFX-PXDMRMQVSA-N. The full InChI is InChI=1S/C69H118N2O43/c1-12-13-95-67-58(55(38(82)24(8)99-67)110-65-49(93)45(89)40(84)28(14-72)104-65)113-62-32(70-26(10)76)53(42(86)30(16-74)102-62)109-61-19(3)52(37(81)23(7)97-61)107-68-57(47(91)35(79)21(5)100-68)112-69-59(56(39(83)25(9)101-69)111-66-50(94)46(90)41(85)29(15-73)105-66)114-63-33(71-27(11)77)54(43(87)31(17-75)103-63)108-60-18(2)51(36(80)22(6)96-60)106-64-48(92)44(88)34(78)20(4)98-64/h18-25,28-69,72-75,78-94H,12-17H2,1-11H3,(H,70,76)(H,71,77)/t18?,19?,20?,21?,22?,23?,24?,25?,28-,29-,30?,31?,32?,33?,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44-,45?,46?,47-,48?,49?,50?,51+,52+,53-,54-,55-,56-,57?,58?,59?,60+,61+,62+,63+,64+,65-,66-,67-,68+,69+/m1/s1.

What are the key properties of N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide?

N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide has a molecular weight of 1663.67 g/mol, XLogP of -12.37, 27 rotatable bonds, 23 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R,5R)-4-[(2S,4S,5S)-4-[(2S,4R,5R)-3-[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-hydroxy-4-[(2S,4S,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4R,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 59491086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).