2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C91H137N3O54 — CID 164964368

About 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 164964368) has the molecular formula C91H137N3O54 and a molecular weight of 2137.06 g/mol. Its IUPAC name is 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 164964368
• Molecular Formula: C91H137N3O54
• Molecular Weight: 2137.06 g/mol
• Exact Mass: 2135.81
• IUPAC Name: 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(OC2C(OCC3OC(OC4C(CO)OC(OC5C(CO)OC(CC(=O)C[C@H](NC(=O)OCC6c7ccccc7-c7ccccc76)C(=O)O)C(C)C5O)C(C)C4O)C(C)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(CO)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([C@H](O)[C@H](O)CO)O3)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C91H137N3O54/c1-29-42(106)17-91(89(126)127,148-73(29)58(110)43(107)18-95)131-28-53-62(114)67(119)71(123)86(140-53)145-77-51(25-102)137-83(54(64(77)116)92-33(5)103)146-78-68(120)60(112)46(20-97)134-87(78)129-27-52-63(115)72(141-88-79(69(121)61(113)47(21-98)135-88)147-84-55(93-34(6)104)65(117)76(50(24-101)138-84)144-85-70(122)66(118)59(111)45(19-96)133-85)32(4)82(139-52)143-75-49(23-100)136-81(31(3)57(75)109)142-74-48(22-99)132-44(30(2)56(74)108)16-35(105)15-41(80(124)125)94-90(128)130-26-40-38-13-9-7-11-36(38)37-12-8-10-14-39(37)40/h7-14,29-32,40-79,81-88,95-102,106-123H,15-28H2,1-6H3,(H,92,103)(H,93,104)(H,94,128)(H,124,125)(H,126,127)/t29?,30?,31?,32?,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?,77?,78?,79?,81?,82?,83?,84?,85?,86?,87?,88?,91?/m0/s1
• InChIKey: CGTKWTKTSWIIFM-ATKMKXCJSA-N
• XLogP: -14.82
• TPSA: 889.55 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 52
• Rotatable Bonds: 41
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2137.06
LogP ≤ 5	-14.82
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 164964368) is 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC1C(OC2C(OCC3OC(OC4C(CO)OC(OC5C(CO)OC(CC(=O)C[C@H](NC(=O)OCC6c7ccccc7-c7ccccc76)C(=O)O)C(C)C5O)C(C)C4O)C(C)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(CO)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([C@H](O)[C@H](O)CO)O3)C(O)C(O)C2O)C1O.

What is the InChIKey of 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is CGTKWTKTSWIIFM-ATKMKXCJSA-N. The full InChI is InChI=1S/C91H137N3O54/c1-29-42(106)17-91(89(126)127,148-73(29)58(110)43(107)18-95)131-28-53-62(114)67(119)71(123)86(140-53)145-77-51(25-102)137-83(54(64(77)116)92-33(5)103)146-78-68(120)60(112)46(20-97)134-87(78)129-27-52-63(115)72(141-88-79(69(121)61(113)47(21-98)135-88)147-84-55(93-34(6)104)65(117)76(50(24-101)138-84)144-85-70(122)66(118)59(111)45(19-96)133-85)32(4)82(139-52)143-75-49(23-100)136-81(31(3)57(75)109)142-74-48(22-99)132-44(30(2)56(74)108)16-35(105)15-41(80(124)125)94-90(128)130-26-40-38-13-9-7-11-36(38)37-12-8-10-14-39(37)40/h7-14,29-32,40-79,81-88,95-102,106-123H,15-28H2,1-6H3,(H,92,103)(H,93,104)(H,94,128)(H,124,125)(H,126,127)/t29?,30?,31?,32?,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?,77?,78?,79?,81?,82?,83?,84?,85?,86?,87?,88?,91?/m0/s1.

What are the key properties of 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 2137.06 g/mol, XLogP of -14.82, 41 rotatable bonds, 31 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[6-[6-[(4S)-4-carboxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxy-5-methyloxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 164964368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).