[(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

C35H47NO10 — CID 72544434

About [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

[(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (PubChem CID 72544434) has the molecular formula C35H47NO10 and a molecular weight of 641.76 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
• PubChem CID: 72544434
• Molecular Formula: C35H47NO10
• Molecular Weight: 641.76 g/mol
• Exact Mass: 641.32
• IUPAC Name: [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
• SMILES: CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)N(C)C)C=CC(=O)[C@]6(COC(C)=O)[C@H]4CC[C@]23C)OC1=O
• InChI: InChI=1S/C35H47NO10/c1-18-14-27(44-31(40)23(18)16-42-20(3)37)19(2)24-8-9-25-22-15-30-35(46-30)29(45-32(41)36(6)7)11-10-28(39)34(35,17-43-21(4)38)26(22)12-13-33(24,25)5/h10-11,19,22,24-27,29-30H,8-9,12-17H2,1-7H3/t19-,22-,24+,25-,26-,27+,29-,30+,33+,34-,35+/m0/s1
• InChIKey: OWKSNRUVNBKIIA-CTFQECDYSA-N
• XLogP: 4.17
• TPSA: 138.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?

The IUPAC name of [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (CID 72544434) is [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.

What is the SMILES notation for [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?

The canonical SMILES for [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)N(C)C)C=CC(=O)[C@]6(COC(C)=O)[C@H]4CC[C@]23C)OC1=O.

What is the InChIKey of [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?

The InChIKey is OWKSNRUVNBKIIA-CTFQECDYSA-N. The full InChI is InChI=1S/C35H47NO10/c1-18-14-27(44-31(40)23(18)16-42-20(3)37)19(2)24-8-9-25-22-15-30-35(46-30)29(45-32(41)36(6)7)11-10-28(39)34(35,17-43-21(4)38)26(22)12-13-33(24,25)5/h10-11,19,22,24-27,29-30H,8-9,12-17H2,1-7H3/t19-,22-,24+,25-,26-,27+,29-,30+,33+,34-,35+/m0/s1.

What are the key properties of [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?

[(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate has a molecular weight of 641.76 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is sourced from PubChem (CID 72544434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).