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

C27H33N3O13 — CID 162835563

IUPAC3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7,9-dimethoxy-1-oxospiro[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(OC)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H33N3O13/c1-29-26(28)30-11-41-16-8-12(23(35)36)4-5-15(16)42-25-20(33)19(32)22(34)27(43-25)7-6-13-14(24(37)40-10-27)9-17(38-2)18(31)21(13)39-3/h4-5,8-9,19-20,22,25,31-34H,6-7,10-11H2,1-3H3,(H,35,36)(H3,28,29,30)/t19-,20-,22+,25+,27-/m1/s1
InChIKeyUAHRYSSBFOJIKE-UXSLWJSTSA-N
MW607.57 g/mol
LogP-0.66
Rot. Bonds8

About 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7,9-dimethoxy-1-oxospiro[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-7,9-dimethoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid (PubChem CID 162835563) has the molecular formula C27H33N3O13 and a molecular weight of 607.57 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-7,9-dimethoxy-1-oxospiro[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-7,9-dimethoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
PubChem CID162835563
Molecular FormulaC27H33N3O13
Molecular Weight607.57 g/mol
Exact Mass607.20
IUPAC Name3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7,9-dimethoxy-1-oxospiro[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(OC)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H33N3O13/c1-29-26(28)30-11-41-16-8-12(23(35)36)4-5-15(16)42-25-20(33)19(32)22(34)27(43-25)7-6-13-14(24(37)40-10-27)9-17(38-2)18(31)21(13)39-3/h4-5,8-9,19-20,22,25,31-34H,6-7,10-11H2,1-3H3,(H,35,36)(H3,28,29,30)/t19-,20-,22+,25+,27-/m1/s1
InChIKeyUAHRYSSBFOJIKE-UXSLWJSTSA-N
XLogP-0.66
TPSA241.08 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.57
LogP ≤ 5-0.66
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-7,9-dimethoxy-1-oxospiro[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-7,9-dimethoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid (CID 162835563) is 3-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8-tetrahydroxy-7,9-dimethoxy-1-oxospiro[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-7,9-dimethoxy-1-oxospiro[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-7,9-dimethoxy-1-oxospiro[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(OC)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-7,9-dimethoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid?
The InChIKey is UAHRYSSBFOJIKE-UXSLWJSTSA-N. The full InChI is InChI=1S/C27H33N3O13/c1-29-26(28)30-11-41-16-8-12(23(35)36)4-5-15(16)42-25-20(33)19(32)22(34)27(43-25)7-6-13-14(24(37)40-10-27)9-17(38-2)18(31)21(13)39-3/h4-5,8-9,19-20,22,25,31-34H,6-7,10-11H2,1-3H3,(H,35,36)(H3,28,29,30)/t19-,20-,22+,25+,27-/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-7,9-dimethoxy-1-oxospiro[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-7,9-dimethoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid has a molecular weight of 607.57 g/mol, XLogP of -0.66, 8 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-7,9-dimethoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid is sourced from PubChem (CID 162835563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).