2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide

C39H32F5NO16 — CID 18661146

IUPAC2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide
SMILESO=C1OC2(c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc32)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C39H32F5NO16/c40-24-23(25(41)27(43)28(44)26(24)42)35(54)45-12-1-4-16-15(7-12)36(55)61-39(16)17-5-2-13(56-37-33(52)31(50)29(48)21(10-46)59-37)8-19(17)58-20-9-14(3-6-18(20)39)57-38-34(53)32(51)30(49)22(11-47)60-38/h1-9,21-22,29-34,37-38,46-53H,10-11H2,(H,45,54)/t21-,22-,29+,30+,31+,32+,33-,34-,37-,38-/m1/s1
InChIKeyYYMJMZGTQFITLS-QBMVDMLASA-N
MW865.67 g/mol
LogP0.56
Rot. Bonds8

About 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide

2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide (PubChem CID 18661146) has the molecular formula C39H32F5NO16 and a molecular weight of 865.67 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide
PubChem CID18661146
Molecular FormulaC39H32F5NO16
Molecular Weight865.67 g/mol
Exact Mass865.16
IUPAC Name2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide
SMILESO=C1OC2(c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc32)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C39H32F5NO16/c40-24-23(25(41)27(43)28(44)26(24)42)35(54)45-12-1-4-16-15(7-12)36(55)61-39(16)17-5-2-13(56-37-33(52)31(50)29(48)21(10-46)59-37)8-19(17)58-20-9-14(3-6-18(20)39)57-38-34(53)32(51)30(49)22(11-47)60-38/h1-9,21-22,29-34,37-38,46-53H,10-11H2,(H,45,54)/t21-,22-,29+,30+,31+,32+,33-,34-,37-,38-/m1/s1
InChIKeyYYMJMZGTQFITLS-QBMVDMLASA-N
XLogP0.56
TPSA263.39 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.67
LogP ≤ 50.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide with MolForge

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Related Compounds

3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 56846066
7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one
CID 90469757
3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68807666
[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 122448957
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
3',6'-dihydroxy-1-oxo-N-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 10698201
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70182845
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide (CID 18661146) is 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide is O=C1OC2(c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc32)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc21.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide?
The InChIKey is YYMJMZGTQFITLS-QBMVDMLASA-N. The full InChI is InChI=1S/C39H32F5NO16/c40-24-23(25(41)27(43)28(44)26(24)42)35(54)45-12-1-4-16-15(7-12)36(55)61-39(16)17-5-2-13(56-37-33(52)31(50)29(48)21(10-46)59-37)8-19(17)58-20-9-14(3-6-18(20)39)57-38-34(53)32(51)30(49)22(11-47)60-38/h1-9,21-22,29-34,37-38,46-53H,10-11H2,(H,45,54)/t21-,22-,29+,30+,31+,32+,33-,34-,37-,38-/m1/s1.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide?
2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide has a molecular weight of 865.67 g/mol, XLogP of 0.56, 8 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide is sourced from PubChem (CID 18661146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).