(2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

C40H51N5O9 — CID 23817615

About (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

(2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (PubChem CID 23817615) has the molecular formula C40H51N5O9 and a molecular weight of 745.87 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• PubChem CID: 23817615
• Molecular Formula: C40H51N5O9
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.37
• IUPAC Name: (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(C(CO)c3ccccc3)nn2)c2cc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)ccc21
• InChI: InChI=1S/C40H51N5O9/c1-24(2)11-10-12-25(3)18-20-45-32-17-16-28(41-37(50)36-34(48)33(47)35(49)38(51)54-36)21-30(32)40(53,39(45)52)26(4)13-8-9-19-44-22-31(42-43-44)29(23-46)27-14-6-5-7-15-27/h5-8,11,13-18,21-22,26,29,33-36,38,46-49,51,53H,9-10,12,19-20,23H2,1-4H3,(H,41,50)/b13-8+,25-18+/t26-,29?,33+,34+,35-,36+,38-,40+/m1/s1
• InChIKey: LJBWEIVGCBXFJE-XZPGAXKSSA-N
• XLogP: 2.65
• TPSA: 210.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (CID 23817615) is (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is CC(C)=CCC/C(C)=C/CN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(C(CO)c3ccccc3)nn2)c2cc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)ccc21.

What is the InChIKey of (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The InChIKey is LJBWEIVGCBXFJE-XZPGAXKSSA-N. The full InChI is InChI=1S/C40H51N5O9/c1-24(2)11-10-12-25(3)18-20-45-32-17-16-28(41-37(50)36-34(48)33(47)35(49)38(51)54-36)21-30(32)40(53,39(45)52)26(4)13-8-9-19-44-22-31(42-43-44)29(23-46)27-14-6-5-7-15-27/h5-8,11,13-18,21-22,26,29,33-36,38,46-49,51,53H,9-10,12,19-20,23H2,1-4H3,(H,41,50)/b13-8+,25-18+/t26-,29?,33+,34+,35-,36+,38-,40+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

(2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide has a molecular weight of 745.87 g/mol, XLogP of 2.65, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-N-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is sourced from PubChem (CID 23817615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).