2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid

C36H44N4O15 — CID 162828302

IUPAC2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
SMILESCCNc1cc(OC2OC3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)OC3O)C(O)C(O)C2O)c(OCN/C(N)=N/C)cc1C(=O)O
InChIInChI=1S/C36H44N4O15/c1-4-39-20-15-22(21(14-19(20)31(46)47)52-16-40-35(37)38-2)53-33-26(43)25(42)30(45)36(55-33)12-10-18-23(32(48)54-34(36)49)24(41)29(27(44)28(18)50-3)51-13-11-17-8-6-5-7-9-17/h5-9,14-15,25-26,30,33-34,39,41-45,49H,4,10-13,16H2,1-3H3,(H,46,47)(H3,37,38,40)
InChIKeyJSIZUQLCCIBHFM-UHFFFAOYSA-N
MW772.76 g/mol
LogP0.41
Rot. Bonds13

About 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid

2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid (PubChem CID 162828302) has the molecular formula C36H44N4O15 and a molecular weight of 772.76 g/mol. Its IUPAC name is 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
PubChem CID162828302
Molecular FormulaC36H44N4O15
Molecular Weight772.76 g/mol
Exact Mass772.28
IUPAC Name2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
SMILESCCNc1cc(OC2OC3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)OC3O)C(O)C(O)C2O)c(OCN/C(N)=N/C)cc1C(=O)O
InChIInChI=1S/C36H44N4O15/c1-4-39-20-15-22(21(14-19(20)31(46)47)52-16-40-35(37)38-2)53-33-26(43)25(42)30(45)36(55-33)12-10-18-23(32(48)54-34(36)49)24(41)29(27(44)28(18)50-3)51-13-11-17-8-6-5-7-9-17/h5-9,14-15,25-26,30,33-34,39,41-45,49H,4,10-13,16H2,1-3H3,(H,46,47)(H3,37,38,40)
InChIKeyJSIZUQLCCIBHFM-UHFFFAOYSA-N
XLogP0.41
TPSA293.57 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.76
LogP ≤ 50.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?
The IUPAC name of 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid (CID 162828302) is 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid.
What is the SMILES notation for 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?
The canonical SMILES for 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid is CCNc1cc(OC2OC3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)OC3O)C(O)C(O)C2O)c(OCN/C(N)=N/C)cc1C(=O)O.
What is the InChIKey of 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?
The InChIKey is JSIZUQLCCIBHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O15/c1-4-39-20-15-22(21(14-19(20)31(46)47)52-16-40-35(37)38-2)53-33-26(43)25(42)30(45)36(55-33)12-10-18-23(32(48)54-34(36)49)24(41)29(27(44)28(18)50-3)51-13-11-17-8-6-5-7-9-17/h5-9,14-15,25-26,30,33-34,39,41-45,49H,4,10-13,16H2,1-3H3,(H,46,47)(H3,37,38,40).
What are the key properties of 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?
2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid has a molecular weight of 772.76 g/mol, XLogP of 0.41, 13 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid is sourced from PubChem (CID 162828302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).