2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid

C85H110N16O25 — CID 163196143

About 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 163196143) has the molecular formula C85H110N16O25 and a molecular weight of 1755.90 g/mol. Its IUPAC name is 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 163196143
• Molecular Formula: C85H110N16O25
• Molecular Weight: 1755.90 g/mol
• Exact Mass: 1754.78
• IUPAC Name: 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: COC(=O)CCC1/N=C(\O)C(Cc2cc3ccccc3[nH]2)/N=C(\O)C2CC(=O)OC(C)C(/N=C(/O)C(/N=C(/O)C/N=C(\O)C(Cc3ccccc3)/N=C(\C)O)C(C)O)/C(O)=N/C(CC(C)C)/C(O)=N/C(CCCC/N=C(\O)CCC(/C(O)=N/C(Cc3ccc(O)cc3)C(=O)O)/N=C\1O)/C(O)=N/C(Cc1ccc(O)cc1)C(=O)N1CCCC1/C(O)=N\C(CO)/C(O)=N/2
• InChI: InChI=1S/C85H110N16O25/c1-44(2)35-59-77(115)90-56-19-12-13-33-86-67(107)31-29-57(76(114)97-64(85(123)124)38-50-23-27-54(106)28-24-50)91-75(113)58(30-32-69(109)125-6)92-78(116)61(40-52-39-51-17-10-11-18-55(51)89-52)93-79(117)62(94-80(118)65(43-102)98-81(119)66-20-14-34-101(66)84(122)63(96-74(56)112)37-49-21-25-53(105)26-22-49)41-70(110)126-46(4)72(83(121)95-59)100-82(120)71(45(3)103)99-68(108)42-87-73(111)60(88-47(5)104)36-48-15-8-7-9-16-48/h7-11,15-18,21-28,39,44-46,56-66,71-72,89,102-103,105-106H,12-14,19-20,29-38,40-43H2,1-6H3,(H,86,107)(H,87,111)(H,88,104)(H,90,115)(H,91,113)(H,92,116)(H,93,117)(H,94,118)(H,95,121)(H,96,112)(H,97,114)(H,98,119)(H,99,108)(H,100,120)(H,123,124)
• InChIKey: WMSHUAZOBJFDIH-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 663.18 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1755.90
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	20
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-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 163196143) is 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid is COC(=O)CCC1/N=C(\O)C(Cc2cc3ccccc3[nH]2)/N=C(\O)C2CC(=O)OC(C)C(/N=C(/O)C(/N=C(/O)C/N=C(\O)C(Cc3ccccc3)/N=C(\C)O)C(C)O)/C(O)=N/C(CC(C)C)/C(O)=N/C(CCCC/N=C(\O)CCC(/C(O)=N/C(Cc3ccc(O)cc3)C(=O)O)/N=C\1O)/C(O)=N/C(Cc1ccc(O)cc1)C(=O)N1CCCC1/C(O)=N\C(CO)/C(O)=N/2.

What is the InChIKey of 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is WMSHUAZOBJFDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H110N16O25/c1-44(2)35-59-77(115)90-56-19-12-13-33-86-67(107)31-29-57(76(114)97-64(85(123)124)38-50-23-27-54(106)28-24-50)91-75(113)58(30-32-69(109)125-6)92-78(116)61(40-52-39-51-17-10-11-18-55(51)89-52)93-79(117)62(94-80(118)65(43-102)98-81(119)66-20-14-34-101(66)84(122)63(96-74(56)112)37-49-21-25-53(105)26-22-49)41-70(110)126-46(4)72(83(121)95-59)100-82(120)71(45(3)103)99-68(108)42-87-73(111)60(88-47(5)104)36-48-15-8-7-9-16-48/h7-11,15-18,21-28,39,44-46,56-66,71-72,89,102-103,105-106H,12-14,19-20,29-38,40-43H2,1-6H3,(H,86,107)(H,87,111)(H,88,104)(H,90,115)(H,91,113)(H,92,116)(H,93,117)(H,94,118)(H,95,121)(H,96,112)(H,97,114)(H,98,119)(H,99,108)(H,100,120)(H,123,124).

What are the key properties of 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1755.90 g/mol, XLogP of 8.43, 25 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[38-[[1,3-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 163196143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).