4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid

C39H40N3O11- — CID 171612005

IUPAC4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid
SMILESCOc1cc(CNCCCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c(N[O-])cc1OCCCC(=O)O
InChIInChI=1S/C39H40N3O11/c1-50-34-18-24(31(42-49)21-35(34)51-16-6-7-36(45)46)22-40-14-4-2-3-5-15-41-37(47)23-8-11-28-27(17-23)38(48)53-39(28)29-12-9-25(43)19-32(29)52-33-20-26(44)10-13-30(33)39/h8-13,17-21,40,42-44H,2-7,14-16,22H2,1H3,(H,41,47)(H,45,46)/q-1
InChIKeyXOTHQZPJMLMFQH-UHFFFAOYSA-N
MW726.76 g/mol
LogP5.91
Rot. Bonds17

About 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid

4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid (PubChem CID 171612005) has the molecular formula C39H40N3O11- and a molecular weight of 726.76 g/mol. Its IUPAC name is 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid
PubChem CID171612005
Molecular FormulaC39H40N3O11-
Molecular Weight726.76 g/mol
Exact Mass726.27
IUPAC Name4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid
SMILESCOc1cc(CNCCCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c(N[O-])cc1OCCCC(=O)O
InChIInChI=1S/C39H40N3O11/c1-50-34-18-24(31(42-49)21-35(34)51-16-6-7-36(45)46)22-40-14-4-2-3-5-15-41-37(47)23-8-11-28-27(17-23)38(48)53-39(28)29-12-9-25(43)19-32(29)52-33-20-26(44)10-13-30(33)39/h8-13,17-21,40,42-44H,2-7,14-16,22H2,1H3,(H,41,47)(H,45,46)/q-1
InChIKeyXOTHQZPJMLMFQH-UHFFFAOYSA-N
XLogP5.91
TPSA207.97 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500726.76
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid (CID 171612005) is 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid is COc1cc(CNCCCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c(N[O-])cc1OCCCC(=O)O.
What is the InChIKey of 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid?
The InChIKey is XOTHQZPJMLMFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N3O11/c1-50-34-18-24(31(42-49)21-35(34)51-16-6-7-36(45)46)22-40-14-4-2-3-5-15-41-37(47)23-8-11-28-27(17-23)38(48)53-39(28)29-12-9-25(43)19-32(29)52-33-20-26(44)10-13-30(33)39/h8-13,17-21,40,42-44H,2-7,14-16,22H2,1H3,(H,41,47)(H,45,46)/q-1.
What are the key properties of 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid?
4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid has a molecular weight of 726.76 g/mol, XLogP of 5.91, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexylamino]methyl]-2-methoxy-5-(oxidoamino)phenoxy]butanoic acid is sourced from PubChem (CID 171612005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).