3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid

C46H45N3O13 — CID 162963161

About 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid

3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid (PubChem CID 162963161) has the molecular formula C46H45N3O13 and a molecular weight of 847.87 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
• PubChem CID: 162963161
• Molecular Formula: C46H45N3O13
• Molecular Weight: 847.87 g/mol
• Exact Mass: 847.30
• IUPAC Name: 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@@]4(C=CN[C@H](N)[C@H]4OC(=O)CC(=O)O)[C@@H](O)[C@@H]3O)O[C@H](Cc3ccccc3)[C@@H]21
• InChI: InChI=1S/C46H45N3O13/c1-56-28-13-12-25-35-30(18-22-8-4-3-5-9-22)58-31-19-29-24(34(26-21-49-27-11-7-6-10-23(26)27)36(31)39(35)61-37(25)38(28)57-2)14-15-45(55)40(53)41(54)46(62-44(45)59-29)16-17-48-43(47)42(46)60-33(52)20-32(50)51/h3-13,16-17,19,21,30,35,39-44,48-49,53-55H,14-15,18,20,47H2,1-2H3,(H,50,51)/t30-,35-,39-,40+,41+,42-,43+,44-,45-,46+/m1/s1
• InChIKey: UKMFLUKFTWVMMK-WIWXZBLHSA-N
• XLogP: 3.73
• TPSA: 233.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.87
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid (CID 162963161) is 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3c[nH]c5ccccc35)CC[C@]3(O)[C@H](O4)O[C@@]4(C=CN[C@H](N)[C@H]4OC(=O)CC(=O)O)[C@@H](O)[C@@H]3O)O[C@H](Cc3ccccc3)[C@@H]21.

What is the InChIKey of 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?

The InChIKey is UKMFLUKFTWVMMK-WIWXZBLHSA-N. The full InChI is InChI=1S/C46H45N3O13/c1-56-28-13-12-25-35-30(18-22-8-4-3-5-9-22)58-31-19-29-24(34(26-21-49-27-11-7-6-10-23(26)27)36(31)39(35)61-37(25)38(28)57-2)14-15-45(55)40(53)41(54)46(62-44(45)59-29)16-17-48-43(47)42(46)60-33(52)20-32(50)51/h3-13,16-17,19,21,30,35,39-44,48-49,53-55H,14-15,18,20,47H2,1-2H3,(H,50,51)/t30-,35-,39-,40+,41+,42-,43+,44-,45-,46+/m1/s1.

What are the key properties of 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?

3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 847.87 g/mol, XLogP of 3.73, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 162963161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).