2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid

C86H108N16O25 — CID 163196175

About 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 163196175) has the molecular formula C86H108N16O25 and a molecular weight of 1765.90 g/mol. Its IUPAC name is 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 163196175
• Molecular Formula: C86H108N16O25
• Molecular Weight: 1765.90 g/mol
• Exact Mass: 1764.77
• IUPAC Name: 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C/C(O)=N\C(Cc1ccc(O)cc1)C(=O)N1CCCC1/C(O)=N/C(/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C2CCCC/N=C(/O)CC(/C(O)=N/C(Cc3ccc(O)cc3)C(=O)O)/N=C(/O)C3CCC(=O)OCC(/N=C(/O)C4CCCN4C(=O)C(Cc4ccc(O)cc4)/N=C\2O)/C(O)=N\C(CC(=O)OC1C)/C(O)=N/C(Cc1c[nH]c2ccccc12)/C(O)=N\3)C(C)O
• InChI: InChI=1S/C86H108N16O25/c1-43(2)34-58-75(113)90-56-14-8-9-31-87-68(108)39-60(77(115)97-64(86(124)125)37-49-21-27-53(107)28-22-49)93-74(112)57-29-30-69(109)126-42-65(98-80(118)66-15-10-32-101(66)85(123)63(96-73(56)111)36-48-19-25-52(106)26-20-48)79(117)94-61(78(116)92-59(76(114)91-57)38-50-41-88-55-13-7-6-12-54(50)55)40-70(110)127-45(4)72(83(121)95-58)100-82(120)71(44(3)103)99-81(119)67-16-11-33-102(67)84(122)62(89-46(5)104)35-47-17-23-51(105)24-18-47/h6-7,12-13,17-28,41,43-45,56-67,71-72,88,103,105-107H,8-11,14-16,29-40,42H2,1-5H3,(H,87,108)(H,89,104)(H,90,113)(H,91,114)(H,92,116)(H,93,112)(H,94,117)(H,95,121)(H,96,111)(H,97,115)(H,98,118)(H,99,119)(H,100,120)(H,124,125)
• InChIKey: QIXNFZOBUNPVTK-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 650.90 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1765.90
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 163196175) is 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid is C/C(O)=N\C(Cc1ccc(O)cc1)C(=O)N1CCCC1/C(O)=N/C(/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C2CCCC/N=C(/O)CC(/C(O)=N/C(Cc3ccc(O)cc3)C(=O)O)/N=C(/O)C3CCC(=O)OCC(/N=C(/O)C4CCCN4C(=O)C(Cc4ccc(O)cc4)/N=C\2O)/C(O)=N\C(CC(=O)OC1C)/C(O)=N/C(Cc1c[nH]c2ccccc12)/C(O)=N\3)C(C)O.

What is the InChIKey of 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is QIXNFZOBUNPVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H108N16O25/c1-43(2)34-58-75(113)90-56-14-8-9-31-87-68(108)39-60(77(115)97-64(86(124)125)37-49-21-27-53(107)28-22-49)93-74(112)57-29-30-69(109)126-42-65(98-80(118)66-15-10-32-101(66)85(123)63(96-73(56)111)36-48-19-25-52(106)26-20-48)79(117)94-61(78(116)92-59(76(114)91-57)38-50-41-88-55-13-7-6-12-54(50)55)40-70(110)127-45(4)72(83(121)95-58)100-82(120)71(44(3)103)99-81(119)67-16-11-33-102(67)84(122)62(89-46(5)104)35-47-17-23-51(105)24-18-47/h6-7,12-13,17-28,41,43-45,56-67,71-72,88,103,105-107H,8-11,14-16,29-40,42H2,1-5H3,(H,87,108)(H,89,104)(H,90,113)(H,91,114)(H,92,116)(H,93,112)(H,94,117)(H,95,121)(H,96,111)(H,97,115)(H,98,118)(H,99,119)(H,100,120)(H,124,125).

What are the key properties of 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1765.90 g/mol, XLogP of 8.17, 20 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[30-[[1,3-dihydroxy-2-[[hydroxy-[1-[2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]butylidene]amino]-2,11,21,24,31,34,41,45,47-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 163196175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).