(2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C39H28F5NO18 — CID 10169963

IUPAC(2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C1OC2(c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](C(=O)O)[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/C39H28F5NO18/c40-20-19(21(41)23(43)24(44)22(20)42)33(52)45-10-1-4-14-13(7-10)36(57)63-39(14)15-5-2-11(58-37-29(50)25(46)27(48)31(61-37)34(53)54)8-17(15)60-18-9-12(3-6-16(18)39)59-38-30(51)26(47)28(49)32(62-38)35(55)56/h1-9,25-32,37-38,46-51H,(H,45,52)(H,53,54)(H,55,56)/t25-,26-,27-,28-,29+,30+,31-,32-,37+,38+/m0/s1
InChIKeyFZYCODLHHHKEGD-JXWZXEQKSA-N
MW893.63 g/mol
LogP0.74
Rot. Bonds8

About (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 10169963) has the molecular formula C39H28F5NO18 and a molecular weight of 893.63 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID10169963
Molecular FormulaC39H28F5NO18
Molecular Weight893.63 g/mol
Exact Mass893.12
IUPAC Name(2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C1OC2(c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](C(=O)O)[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/C39H28F5NO18/c40-20-19(21(41)23(43)24(44)22(20)42)33(52)45-10-1-4-14-13(7-10)36(57)63-39(14)15-5-2-11(58-37-29(50)25(46)27(48)31(61-37)34(53)54)8-17(15)60-18-9-12(3-6-16(18)39)59-38-30(51)26(47)28(49)32(62-38)35(55)56/h1-9,25-32,37-38,46-51H,(H,45,52)(H,53,54)(H,55,56)/t25-,26-,27-,28-,29+,30+,31-,32-,37+,38+/m0/s1
InChIKeyFZYCODLHHHKEGD-JXWZXEQKSA-N
XLogP0.74
TPSA297.53 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.63
LogP ≤ 50.74
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 (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 10169963) is (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C1OC2(c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](C(=O)O)[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 (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is FZYCODLHHHKEGD-JXWZXEQKSA-N. The full InChI is InChI=1S/C39H28F5NO18/c40-20-19(21(41)23(43)24(44)22(20)42)33(52)45-10-1-4-14-13(7-10)36(57)63-39(14)15-5-2-11(58-37-29(50)25(46)27(48)31(61-37)34(53)54)8-17(15)60-18-9-12(3-6-16(18)39)59-38-30(51)26(47)28(49)32(62-38)35(55)56/h1-9,25-32,37-38,46-51H,(H,45,52)(H,53,54)(H,55,56)/t25-,26-,27-,28-,29+,30+,31-,32-,37+,38+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 893.63 g/mol, XLogP of 0.74, 8 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10169963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).