(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide

C31H37N3O10 — CID 23902029

About (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide (PubChem CID 23902029) has the molecular formula C31H37N3O10 and a molecular weight of 611.65 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide
• PubChem CID: 23902029
• Molecular Formula: C31H37N3O10
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.25
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide
• SMILES: C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc21
• InChI: InChI=1S/C31H37N3O10/c1-17(7-5-11-23(36)33-14-6-10-20(33)16-35)31(43)21-15-18(32-28(40)27-25(38)24(37)26(39)29(41)44-27)12-13-22(21)34(30(31)42)19-8-3-2-4-9-19/h2-5,7-9,12-13,15,17,20,24-27,29,35,37-39,41,43H,6,10-11,14,16H2,1H3,(H,32,40)/b7-5+/t17-,20+,24+,25+,26-,27+,29-,31+/m1/s1
• InChIKey: OHPIVBMISKYBPC-SYICFJHJSA-N
• XLogP: -0.14
• TPSA: 200.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide (CID 23902029) is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide is C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc21.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide?

The InChIKey is OHPIVBMISKYBPC-SYICFJHJSA-N. The full InChI is InChI=1S/C31H37N3O10/c1-17(7-5-11-23(36)33-14-6-10-20(33)16-35)31(43)21-15-18(32-28(40)27-25(38)24(37)26(39)29(41)44-27)12-13-22(21)34(30(31)42)19-8-3-2-4-9-19/h2-5,7-9,12-13,15,17,20,24-27,29,35,37-39,41,43H,6,10-11,14,16H2,1H3,(H,32,40)/b7-5+/t17-,20+,24+,25+,26-,27+,29-,31+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide?

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide has a molecular weight of 611.65 g/mol, XLogP of -0.14, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]oxane-2-carboxamide is sourced from PubChem (CID 23902029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).