3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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

C46H48N4O14 — CID 163163811

About 3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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 163163811) has the molecular formula C46H48N4O14 and a molecular weight of 880.90 g/mol. Its IUPAC name is 3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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: 163163811
• Molecular Formula: C46H48N4O14
• Molecular Weight: 880.90 g/mol
• Exact Mass: 880.32
• IUPAC Name: 3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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(c1OCCO)O[C@H]1c3c(cc4c(c3CN3C=C5N=CC=C5C3)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/C46H48N4O14/c1-58-29-8-7-26-35-31(17-23-5-3-2-4-6-23)60-32-18-30-25(27(21-50-20-24-10-13-48-28(24)22-50)36(32)39(35)63-37(26)38(29)59-16-15-51)9-11-45(57)40(55)41(56)46(64-44(45)61-30)12-14-49-43(47)42(46)62-34(54)19-33(52)53/h2-8,10,12-14,18,22,31,35,39-44,49,51,55-57H,9,11,15-17,19-21,47H2,1H3,(H,52,53)/t31-,35-,39-,40+,41+,42+,43-,44-,45-,46+/m1/s1
• InChIKey: RYQHIBRAOYIVNZ-VWCMMFODSA-N
• XLogP: 1.62
• TPSA: 253.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.90
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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 163163811) is 3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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(c1OCCO)O[C@H]1c3c(cc4c(c3CN3C=C5N=CC=C5C3)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-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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 RYQHIBRAOYIVNZ-VWCMMFODSA-N. The full InChI is InChI=1S/C46H48N4O14/c1-58-29-8-7-26-35-31(17-23-5-3-2-4-6-23)60-32-18-30-25(27(21-50-20-24-10-13-48-28(24)22-50)36(32)39(35)63-37(26)38(29)59-16-15-51)9-11-45(57)40(55)41(56)46(64-44(45)61-30)12-14-49-43(47)42(46)62-34(54)19-33(52)53/h2-8,10,12-14,18,22,31,35,39-44,49,51,55-57H,9,11,15-17,19-21,47H2,1H3,(H,52,53)/t31-,35-,39-,40+,41+,42+,43-,44-,45-,46+/m1/s1.

What are the key properties of 3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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 880.90 g/mol, XLogP of 1.62, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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 163163811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).