3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid

C34H39N3O13 — CID 162831315

IUPAC3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
SMILESC/N=C(\N)NCOc1cc(C(=O)O)ccc1O[C@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C34H39N3O13/c1-36-33(35)37-17-48-23-14-19(30(42)43)8-9-22(23)49-32-27(40)26(39)29(41)34(50-32)12-10-20-21(31(44)47-16-34)15-24(25(38)28(20)45-2)46-13-11-18-6-4-3-5-7-18/h3-9,14-15,26-27,29,32,38-41H,10-13,16-17H2,1-2H3,(H,42,43)(H3,35,36,37)/t26-,27-,29+,32+,34-/m1/s1
InChIKeyGFBDVMLHKPGRRG-BQNGGNSSSA-N
MW697.69 g/mol
LogP0.95
Rot. Bonds11

About 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid

3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid (PubChem CID 162831315) has the molecular formula C34H39N3O13 and a molecular weight of 697.69 g/mol. Its IUPAC name is 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
PubChem CID162831315
Molecular FormulaC34H39N3O13
Molecular Weight697.69 g/mol
Exact Mass697.25
IUPAC Name3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
SMILESC/N=C(\N)NCOc1cc(C(=O)O)ccc1O[C@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C34H39N3O13/c1-36-33(35)37-17-48-23-14-19(30(42)43)8-9-22(23)49-32-27(40)26(39)29(41)34(50-32)12-10-20-21(31(44)47-16-34)15-24(25(38)28(20)45-2)46-13-11-18-6-4-3-5-7-18/h3-9,14-15,26-27,29,32,38-41H,10-13,16-17H2,1-2H3,(H,42,43)(H3,35,36,37)/t26-,27-,29+,32+,34-/m1/s1
InChIKeyGFBDVMLHKPGRRG-BQNGGNSSSA-N
XLogP0.95
TPSA241.08 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.69
LogP ≤ 50.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The IUPAC name of 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid (CID 162831315) is 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid.
What is the SMILES notation for 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The canonical SMILES for 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid is C/N=C(\N)NCOc1cc(C(=O)O)ccc1O[C@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The InChIKey is GFBDVMLHKPGRRG-BQNGGNSSSA-N. The full InChI is InChI=1S/C34H39N3O13/c1-36-33(35)37-17-48-23-14-19(30(42)43)8-9-22(23)49-32-27(40)26(39)29(41)34(50-32)12-10-20-21(31(44)47-16-34)15-24(25(38)28(20)45-2)46-13-11-18-6-4-3-5-7-18/h3-9,14-15,26-27,29,32,38-41H,10-13,16-17H2,1-2H3,(H,42,43)(H3,35,36,37)/t26-,27-,29+,32+,34-/m1/s1.
What are the key properties of 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid has a molecular weight of 697.69 g/mol, XLogP of 0.95, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid is sourced from PubChem (CID 162831315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).