[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate

C29H45NO8 — CID 159338698

About [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate

[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 159338698) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 159338698
• Molecular Formula: C29H45NO8
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.31
• IUPAC Name: [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate
• SMILES: CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(=O)N2CC[C@H](O)C2)OC(=O)C[C@H](C)CC[C@@]1(C)O
• InChI: InChI=1S/C29H45NO8/c1-19-12-14-29(6,35)25(37-23(5)31)11-10-22(4)27(38-26(33)16-19)21(3)9-7-8-20(2)18-36-28(34)30-15-13-24(32)17-30/h7-11,19-20,22,24-25,27,32,35H,12-18H2,1-6H3/b8-7+,11-10+,21-9+/t19-,20-,22+,24+,25+,27-,29-/m1/s1
• InChIKey: KMLYEOXVLZJPAN-IYYXNOENSA-N
• XLogP: 3.93
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate (CID 159338698) is [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate is CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(=O)N2CC[C@H](O)C2)OC(=O)C[C@H](C)CC[C@@]1(C)O.

What is the InChIKey of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate?

The InChIKey is KMLYEOXVLZJPAN-IYYXNOENSA-N. The full InChI is InChI=1S/C29H45NO8/c1-19-12-14-29(6,35)25(37-23(5)31)11-10-22(4)27(38-26(33)16-19)21(3)9-7-8-20(2)18-36-28(34)30-15-13-24(32)17-30/h7-11,19-20,22,24-25,27,32,35H,12-18H2,1-6H3/b8-7+,11-10+,21-9+/t19-,20-,22+,24+,25+,27-,29-/m1/s1.

What are the key properties of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate?

[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 535.68 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (3S)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159338698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).