[(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C29H45NO9 — CID 172689719

About [(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

[(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 172689719) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is [(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 172689719
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: [(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-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)N2CCC[C@@H]2CO)OC(=O)C[C@@H](O)CC[C@]1(C)O
• InChI: InChI=1S/C29H45NO9/c1-19(18-37-28(35)30-15-7-10-23(30)17-31)8-6-9-20(2)27-21(3)11-12-25(38-22(4)32)29(5,36)14-13-24(33)16-26(34)39-27/h6,8-9,11-12,19,21,23-25,27,31,33,36H,7,10,13-18H2,1-5H3/b8-6+,12-11+,20-9+/t19-,21+,23-,24+,25+,27-,29+/m1/s1
• InChIKey: BNAVAIYLKLNDEW-OFYPFZOCSA-N
• XLogP: 3.05
• TPSA: 142.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 172689719) is [(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-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)N2CCC[C@@H]2CO)OC(=O)C[C@@H](O)CC[C@]1(C)O.

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

The InChIKey is BNAVAIYLKLNDEW-OFYPFZOCSA-N. The full InChI is InChI=1S/C29H45NO9/c1-19(18-37-28(35)30-15-7-10-23(30)17-31)8-6-9-20(2)27-21(3)11-12-25(38-22(4)32)29(5,36)14-13-24(33)16-26(34)39-27/h6,8-9,11-12,19,21,23-25,27,31,33,36H,7,10,13-18H2,1-5H3/b8-6+,12-11+,20-9+/t19-,21+,23-,24+,25+,27-,29+/m1/s1.

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

[(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 551.68 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 172689719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).