[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C63H81N3O96S24 — CID 88715213

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 88715213) has the molecular formula C63H81N3O96S24 and a molecular weight of 3185.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 88715213
• Molecular Formula: C63H81N3O96S24
• Molecular Weight: 3185.87 g/mol
• Exact Mass: 3182.48
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: O=C(Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)c1cc(C(=O)Nc2ccc(S[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)cc2)cc(C(=O)Nc2ccc(S[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)cc2)c1
• InChI: InChI=1S/C63H81N3O96S24/c67-55(64-25-1-7-28(8-2-25)163-61-52(160-184(124,125)126)43(151-175(97,98)99)37(31(142-61)16-133-166(70,71)72)145-58-49(157-181(115,116)117)46(154-178(106,107)108)40(148-172(88,89)90)34(139-58)19-136-169(79,80)81)22-13-23(56(68)65-26-3-9-29(10-4-26)164-62-53(161-185(127,128)129)44(152-176(100,101)102)38(32(143-62)17-134-167(73,74)75)146-59-50(158-182(118,119)120)47(155-179(109,110)111)41(149-173(91,92)93)35(140-59)20-137-170(82,83)84)15-24(14-22)57(69)66-27-5-11-30(12-6-27)165-63-54(162-186(130,131)132)45(153-177(103,104)105)39(33(144-63)18-135-168(76,77)78)147-60-51(159-183(121,122)123)48(156-180(112,113)114)42(150-174(94,95)96)36(141-60)21-138-171(85,86)87/h1-15,31-54,58-63H,16-21H2,(H,64,67)(H,65,68)(H,66,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,58-,59-,60-,61+,62+,63+/m1/s1
• InChIKey: UWSBANJWWBVBDW-MBAGVAKGSA-N
• XLogP: -11.04
• TPSA: 1505.97 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 78
• Rotatable Bonds: 66
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3185.87
LogP ≤ 5	-11.04
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	78

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 88715213) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=C(Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)c1cc(C(=O)Nc2ccc(S[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)cc2)cc(C(=O)Nc2ccc(S[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)cc2)c1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is UWSBANJWWBVBDW-MBAGVAKGSA-N. The full InChI is InChI=1S/C63H81N3O96S24/c67-55(64-25-1-7-28(8-2-25)163-61-52(160-184(124,125)126)43(151-175(97,98)99)37(31(142-61)16-133-166(70,71)72)145-58-49(157-181(115,116)117)46(154-178(106,107)108)40(148-172(88,89)90)34(139-58)19-136-169(79,80)81)22-13-23(56(68)65-26-3-9-29(10-4-26)164-62-53(161-185(127,128)129)44(152-176(100,101)102)38(32(143-62)17-134-167(73,74)75)146-59-50(158-182(118,119)120)47(155-179(109,110)111)41(149-173(91,92)93)35(140-59)20-137-170(82,83)84)15-24(14-22)57(69)66-27-5-11-30(12-6-27)165-63-54(162-186(130,131)132)45(153-177(103,104)105)39(33(144-63)18-135-168(76,77)78)147-60-51(159-183(121,122)123)48(156-180(112,113)114)42(150-174(94,95)96)36(141-60)21-138-171(85,86)87/h1-15,31-54,58-63H,16-21H2,(H,64,67)(H,65,68)(H,66,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,58-,59-,60-,61+,62+,63+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 3185.87 g/mol, XLogP of -11.04, 66 rotatable bonds, 24 hydrogen bond donors, and 78 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 88715213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).