(6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid

C82H137N5O60 — CID 157301049

About (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid

(6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 157301049) has the molecular formula C82H137N5O60 and a molecular weight of 2152.97 g/mol. Its IUPAC name is (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid
• PubChem CID: 157301049
• Molecular Formula: C82H137N5O60
• Molecular Weight: 2152.97 g/mol
• Exact Mass: 2151.78
• IUPAC Name: (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(OC2C(OCC3OC(OC4C(CO)OC(OC5C(CO)OC(OCCN)C(NC(C)=O)C5O)C(NC(C)=O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(COC6(C(=O)O)CC(O)C(C)[C@@](O)([C@H](O)CO)O6)C(O)C(O)C5O)C(O)C4NC(C)=O)C3O)OC(CO)C(O)C2O)OC(CO)C(OC2OC(COC3(C(=O)O)CC(O)C(C)[C@@](O)([C@H](O)CO)O3)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C82H137N5O60/c1-22-28(100)9-79(77(120)121,146-81(22,124)39(102)17-94)128-20-37-47(106)54(113)58(117)72(137-37)140-62-33(14-91)134-70(43(52(62)111)86-26(5)98)144-66-56(115)45(104)30(11-88)130-75(66)127-19-36-49(108)65(60(119)74(136-36)142-64-35(16-93)133-69(42(51(64)110)85-25(4)97)139-61-32(13-90)132-68(126-8-7-83)41(50(61)109)84-24(3)96)143-76-67(57(116)46(105)31(12-89)131-76)145-71-44(87-27(6)99)53(112)63(34(15-92)135-71)141-73-59(118)55(114)48(107)38(138-73)21-129-80(78(122)123)10-29(101)23(2)82(125,147-80)40(103)18-95/h22-23,28-76,88-95,100-119,124-125H,7-21,83H2,1-6H3,(H,84,96)(H,85,97)(H,86,98)(H,87,99)(H,120,121)(H,122,123)/t22?,23?,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?,70?,71?,72?,73?,74?,75?,76?,79?,80?,81+,82+/m1/s1
• InChIKey: BBXBWNDOXUPRIK-VTVSRAGPSA-N
• XLogP: -23.54
• TPSA: 1026.98 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 59
• Rotatable Bonds: 42
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2152.97
LogP ≤ 5	-23.54
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	59

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid?

The IUPAC name of (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid (CID 157301049) is (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid.

What is the SMILES notation for (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid?

The canonical SMILES for (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid is CC(=O)NC1C(OC2C(OCC3OC(OC4C(CO)OC(OC5C(CO)OC(OCCN)C(NC(C)=O)C5O)C(NC(C)=O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(COC6(C(=O)O)CC(O)C(C)[C@@](O)([C@H](O)CO)O6)C(O)C(O)C5O)C(O)C4NC(C)=O)C3O)OC(CO)C(O)C2O)OC(CO)C(OC2OC(COC3(C(=O)O)CC(O)C(C)[C@@](O)([C@H](O)CO)O3)C(O)C(O)C2O)C1O.

What is the InChIKey of (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid?

The InChIKey is BBXBWNDOXUPRIK-VTVSRAGPSA-N. The full InChI is InChI=1S/C82H137N5O60/c1-22-28(100)9-79(77(120)121,146-81(22,124)39(102)17-94)128-20-37-47(106)54(113)58(117)72(137-37)140-62-33(14-91)134-70(43(52(62)111)86-26(5)98)144-66-56(115)45(104)30(11-88)130-75(66)127-19-36-49(108)65(60(119)74(136-36)142-64-35(16-93)133-69(42(51(64)110)85-25(4)97)139-61-32(13-90)132-68(126-8-7-83)41(50(61)109)84-24(3)96)143-76-67(57(116)46(105)31(12-89)131-76)145-71-44(87-27(6)99)53(112)63(34(15-92)135-71)141-73-59(118)55(114)48(107)38(138-73)21-129-80(78(122)123)10-29(101)23(2)82(125,147-80)40(103)18-95/h22-23,28-76,88-95,100-119,124-125H,7-21,83H2,1-6H3,(H,84,96)(H,85,97)(H,86,98)(H,87,99)(H,120,121)(H,122,123)/t22?,23?,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?,70?,71?,72?,73?,74?,75?,76?,79?,80?,81+,82+/m1/s1.

What are the key properties of (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid?

(6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 2152.97 g/mol, XLogP of -23.54, 42 rotatable bonds, 37 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[(6S)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,6-dihydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 157301049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).