4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

C102H118Cl3N11O37 — CID 51356934

About 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (PubChem CID 51356934) has the molecular formula C102H118Cl3N11O37 and a molecular weight of 2196.46 g/mol. Its IUPAC name is 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.

Molecular Properties

• Compound Name: 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
• PubChem CID: 51356934
• Molecular Formula: C102H118Cl3N11O37
• Molecular Weight: 2196.46 g/mol
• Exact Mass: 2193.68
• IUPAC Name: 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
• SMILES: CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCOC(=O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C102H118Cl3N11O37/c1-44(2)30-61(116(7)99(143)145-43-144-74(129)23-22-70(122)115-102(27-24-71(123)124,28-25-72(125)126)29-26-73(127)128)92(136)113-81-83(130)51-15-20-64(58(104)32-51)148-66-34-53-35-67(87(66)153-98-88(85(132)84(131)68(42-117)150-98)152-76-40-101(6,90(134)46(4)147-76)108-41-47-8-10-48(11-9-47)49-12-17-54(103)18-13-49)149-65-21-16-52(33-59(65)105)86(151-75-39-100(5,107)89(133)45(3)146-75)82-96(140)112-80(97(141)142)57-36-55(118)37-63(120)77(57)56-31-50(14-19-62(56)119)78(93(137)114-82)111-94(138)79(53)110-91(135)60(38-69(106)121)109-95(81)139/h8-21,31-37,44-46,60-61,68,75-76,78-86,88-90,98,108,117-120,130-134H,22-30,38-43,107H2,1-7H3,(H2,106,121)(H,109,139)(H,110,135)(H,111,138)(H,112,140)(H,113,136)(H,114,137)(H,115,122)(H,123,124)(H,125,126)(H,127,128)(H,141,142)/t45-,46-,60-,61+,68+,75-,76-,78+,79+,80-,81+,82-,83+,84+,85-,86+,88+,89-,90-,98?,100-,101-/m0/s1
• InChIKey: LGFSIIGXKRFBCW-DRCNOVFTSA-N
• XLogP: 5.07
• TPSA: 745.79 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.46
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

The IUPAC name of 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (CID 51356934) is 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.

What is the SMILES notation for 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

The canonical SMILES for 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCOC(=O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.

What is the InChIKey of 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

The InChIKey is LGFSIIGXKRFBCW-DRCNOVFTSA-N. The full InChI is InChI=1S/C102H118Cl3N11O37/c1-44(2)30-61(116(7)99(143)145-43-144-74(129)23-22-70(122)115-102(27-24-71(123)124,28-25-72(125)126)29-26-73(127)128)92(136)113-81-83(130)51-15-20-64(58(104)32-51)148-66-34-53-35-67(87(66)153-98-88(85(132)84(131)68(42-117)150-98)152-76-40-101(6,90(134)46(4)147-76)108-41-47-8-10-48(11-9-47)49-12-17-54(103)18-13-49)149-65-21-16-52(33-59(65)105)86(151-75-39-100(5,107)89(133)45(3)146-75)82-96(140)112-80(97(141)142)57-36-55(118)37-63(120)77(57)56-31-50(14-19-62(56)119)78(93(137)114-82)111-94(138)79(53)110-91(135)60(38-69(106)121)109-95(81)139/h8-21,31-37,44-46,60-61,68,75-76,78-86,88-90,98,108,117-120,130-134H,22-30,38-43,107H2,1-7H3,(H2,106,121)(H,109,139)(H,110,135)(H,111,138)(H,112,140)(H,113,136)(H,114,137)(H,115,122)(H,123,124)(H,125,126)(H,127,128)(H,141,142)/t45-,46-,60-,61+,68+,75-,76-,78+,79+,80-,81+,82-,83+,84+,85-,86+,88+,89-,90-,98?,100-,101-/m0/s1.

What are the key properties of 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid has a molecular weight of 2196.46 g/mol, XLogP of 5.07, 34 rotatable bonds, 23 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]oxymethoxy]-4-oxobutanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is sourced from PubChem (CID 51356934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).