methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate

C29H46O10 — CID 11103640

About methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate

methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate (PubChem CID 11103640) has the molecular formula C29H46O10 and a molecular weight of 554.68 g/mol. Its IUPAC name is methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate.

Molecular Properties

• Compound Name: methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate
• PubChem CID: 11103640
• Molecular Formula: C29H46O10
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.31
• IUPAC Name: methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate
• SMILES: COCO[C@H](/C=C/C=C/C(C)(C)C(=O)CC(=O)OC)[C@@H](COC(=O)C(C)(C)C)CC(/C=C(\C)CO)OC(C)=O
• InChI: InChI=1S/C29H46O10/c1-20(17-30)14-23(39-21(2)31)15-22(18-37-27(34)28(3,4)5)24(38-19-35-8)12-10-11-13-29(6,7)25(32)16-26(33)36-9/h10-14,22-24,30H,15-19H2,1-9H3/b12-10+,13-11+,20-14+/t22-,23?,24-/m1/s1
• InChIKey: FXXIRCABSTXIMX-AVLSSEIISA-N
• XLogP: 3.71
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate?

The IUPAC name of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate (CID 11103640) is methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate.

What is the SMILES notation for methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate?

The canonical SMILES for methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate is COCO[C@H](/C=C/C=C/C(C)(C)C(=O)CC(=O)OC)[C@@H](COC(=O)C(C)(C)C)CC(/C=C(\C)CO)OC(C)=O.

What is the InChIKey of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate?

The InChIKey is FXXIRCABSTXIMX-AVLSSEIISA-N. The full InChI is InChI=1S/C29H46O10/c1-20(17-30)14-23(39-21(2)31)15-22(18-37-27(34)28(3,4)5)24(38-19-35-8)12-10-11-13-29(6,7)25(32)16-26(33)36-9/h10-14,22-24,30H,15-19H2,1-9H3/b12-10+,13-11+,20-14+/t22-,23?,24-/m1/s1.

What are the key properties of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate?

methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate has a molecular weight of 554.68 g/mol, XLogP of 3.71, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate is sourced from PubChem (CID 11103640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).