5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C63H85N9O23S — CID 146032664

IUPAC5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)(C)OC(=O)NC1C(O)[C@H](OC2[C@@H](NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)[C@H](O[C@@H]3OC(CNC(=O)CCCc4cn(CCCNC(=S)Nc5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)nn4)[C@H](O)[C@H](O)C3O)[C@@H]2O)OC(CO)[C@@H]1O
InChIInChI=1S/C63H85N9O23S/c1-61(2,3)93-58(85)67-37-25-38(68-59(86)94-62(4,5)6)53(51(82)52(37)91-55-48(79)45(46(77)42(28-73)90-55)69-60(87)95-63(7,8)9)92-56-50(81)49(80)47(78)41(89-56)26-65-43(76)13-10-12-30-27-72(71-70-30)21-11-20-64-57(96)66-29-14-17-33(36(22-29)54(83)84)44-34-18-15-31(74)23-39(34)88-40-24-32(75)16-19-35(40)44/h14-19,22-24,27,37-38,41-42,45-53,55-56,73-74,77-82H,10-13,20-21,25-26,28H2,1-9H3,(H,65,76)(H,67,85)(H,68,86)(H,69,87)(H,83,84)(H2,64,66,96)/t37-,38?,41?,42?,45?,46-,47-,48?,49-,50?,51+,52?,53-,55-,56-/m0/s1
InChIKeyOXCXSZGTAQUNAY-GKBXGUHQSA-N
MW1368.48 g/mol
LogP1.84
Rot. Bonds21

About 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 146032664) has the molecular formula C63H85N9O23S and a molecular weight of 1368.48 g/mol. Its IUPAC name is 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID146032664
Molecular FormulaC63H85N9O23S
Molecular Weight1368.48 g/mol
Exact Mass1367.55
IUPAC Name5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)(C)OC(=O)NC1C(O)[C@H](OC2[C@@H](NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)[C@H](O[C@@H]3OC(CNC(=O)CCCc4cn(CCCNC(=S)Nc5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)nn4)[C@H](O)[C@H](O)C3O)[C@@H]2O)OC(CO)[C@@H]1O
InChIInChI=1S/C63H85N9O23S/c1-61(2,3)93-58(85)67-37-25-38(68-59(86)94-62(4,5)6)53(51(82)52(37)91-55-48(79)45(46(77)42(28-73)90-55)69-60(87)95-63(7,8)9)92-56-50(81)49(80)47(78)41(89-56)26-65-43(76)13-10-12-30-27-72(71-70-30)21-11-20-64-57(96)66-29-14-17-33(36(22-29)54(83)84)44-34-18-15-31(74)23-39(34)88-40-24-32(75)16-19-35(40)44/h14-19,22-24,27,37-38,41-42,45-53,55-56,73-74,77-82H,10-13,20-21,25-26,28H2,1-9H3,(H,65,76)(H,67,85)(H,68,86)(H,69,87)(H,83,84)(H2,64,66,96)/t37-,38?,41?,42?,45?,46-,47-,48?,49-,50?,51+,52?,53-,55-,56-/m0/s1
InChIKeyOXCXSZGTAQUNAY-GKBXGUHQSA-N
XLogP1.84
TPSA465.13 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.48
LogP ≤ 51.84
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 177451086
5-[[(5S)-5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 132582687
5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 174030347
1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea
CID 118580385
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102460750
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102000300
5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 24755965
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid
CID 95709954
5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58369906

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 146032664) is 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)(C)OC(=O)NC1C(O)[C@H](OC2[C@@H](NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)[C@H](O[C@@H]3OC(CNC(=O)CCCc4cn(CCCNC(=S)Nc5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)nn4)[C@H](O)[C@H](O)C3O)[C@@H]2O)OC(CO)[C@@H]1O.
What is the InChIKey of 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is OXCXSZGTAQUNAY-GKBXGUHQSA-N. The full InChI is InChI=1S/C63H85N9O23S/c1-61(2,3)93-58(85)67-37-25-38(68-59(86)94-62(4,5)6)53(51(82)52(37)91-55-48(79)45(46(77)42(28-73)90-55)69-60(87)95-63(7,8)9)92-56-50(81)49(80)47(78)41(89-56)26-65-43(76)13-10-12-30-27-72(71-70-30)21-11-20-64-57(96)66-29-14-17-33(36(22-29)54(83)84)44-34-18-15-31(74)23-39(34)88-40-24-32(75)16-19-35(40)44/h14-19,22-24,27,37-38,41-42,45-53,55-56,73-74,77-82H,10-13,20-21,25-26,28H2,1-9H3,(H,65,76)(H,67,85)(H,68,86)(H,69,87)(H,83,84)(H2,64,66,96)/t37-,38?,41?,42?,45?,46-,47-,48?,49-,50?,51+,52?,53-,55-,56-/m0/s1.
What are the key properties of 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1368.48 g/mol, XLogP of 1.84, 21 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 146032664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).