(2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide

C32H44N2O9 — CID 54728681

About (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide

(2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide (PubChem CID 54728681) has the molecular formula C32H44N2O9 and a molecular weight of 600.71 g/mol. Its IUPAC name is (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide
• PubChem CID: 54728681
• Molecular Formula: C32H44N2O9
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.30
• IUPAC Name: (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide
• SMILES: CNC(=O)[C@H](C)[C@@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@H](C)[C@@H]2O[C@@]3(C)O[C@H](C=C[C@]34CO4)[C@H]2C)C(=O)N1C1CC[C@H](O)[C@@H](C)O1
• InChI: InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21-,23+,24?,26+,28-,31+,32-/m0/s1
• InChIKey: KVTPRMVXYZKLIG-RLTHOACYSA-N
• XLogP: 2.46
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide?

The IUPAC name of (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide (CID 54728681) is (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide.

What is the SMILES notation for (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide?

The canonical SMILES for (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide is CNC(=O)[C@H](C)[C@@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@H](C)[C@@H]2O[C@@]3(C)O[C@H](C=C[C@]34CO4)[C@H]2C)C(=O)N1C1CC[C@H](O)[C@@H](C)O1.

What is the InChIKey of (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide?

The InChIKey is KVTPRMVXYZKLIG-RLTHOACYSA-N. The full InChI is InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21-,23+,24?,26+,28-,31+,32-/m0/s1.

What are the key properties of (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide?

(2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide has a molecular weight of 600.71 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 54728681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).