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

C29H27NO11 — CID 10698201

About 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

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 (PubChem CID 10698201) has the molecular formula C29H27NO11 and a molecular weight of 565.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10698201
• Molecular Formula: C29H27NO11
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.16
• IUPAC Name: 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
• SMILES: O=C(NCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C29H27NO11/c31-12-23-25(35)26(36)24(34)20(39-23)7-8-30-27(37)13-1-4-16-19(9-13)29(41-28(16)38)17-5-2-14(32)10-21(17)40-22-11-15(33)3-6-18(22)29/h1-6,9-11,20,23-26,31-36H,7-8,12H2,(H,30,37)/t20-,23-,24-,25-,26-/m1/s1
• InChIKey: MOZBJBURGYBFDP-VKQKEIENSA-N
• XLogP: 0.63
• TPSA: 195.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(NCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of 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?

The InChIKey is MOZBJBURGYBFDP-VKQKEIENSA-N. The full InChI is InChI=1S/C29H27NO11/c31-12-23-25(35)26(36)24(34)20(39-23)7-8-30-27(37)13-1-4-16-19(9-13)29(41-28(16)38)17-5-2-14(32)10-21(17)40-22-11-15(33)3-6-18(22)29/h1-6,9-11,20,23-26,31-36H,7-8,12H2,(H,30,37)/t20-,23-,24-,25-,26-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 565.53 g/mol, XLogP of 0.63, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10698201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).