[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate

C38H42O10 — CID 156831798

About [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate

[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate (PubChem CID 156831798) has the molecular formula C38H42O10 and a molecular weight of 658.74 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate
• PubChem CID: 156831798
• Molecular Formula: C38H42O10
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.28
• IUPAC Name: [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate
• SMILES: CC1=C(COC(=O)c2ccco2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)c5ccco5)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C38H42O10/c1-20-17-29(46-33(40)23(20)19-45-34(41)27-7-5-15-43-27)21(2)24-9-10-25-22-18-32-38(48-32)31(47-35(42)28-8-6-16-44-28)12-11-30(39)37(38,4)26(22)13-14-36(24,25)3/h5-8,11-12,15-16,21-22,24-26,29,31-32H,9-10,13-14,17-19H2,1-4H3/t21-,22-,24+,25-,26-,29+,31-,32+,36+,37-,38+/m0/s1
• InChIKey: AUUKRLDKAAELGU-WUXZDZHBSA-N
• XLogP: 6.27
• TPSA: 134.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	6.27
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,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate?

The IUPAC name of [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate (CID 156831798) is [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate.

What is the SMILES notation for [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate?

The canonical SMILES for [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate is CC1=C(COC(=O)c2ccco2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)c5ccco5)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1.

What is the InChIKey of [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate?

The InChIKey is AUUKRLDKAAELGU-WUXZDZHBSA-N. The full InChI is InChI=1S/C38H42O10/c1-20-17-29(46-33(40)23(20)19-45-34(41)27-7-5-15-43-27)21(2)24-9-10-25-22-18-32-38(48-32)31(47-35(42)28-8-6-16-44-28)12-11-30(39)37(38,4)26(22)13-14-36(24,25)3/h5-8,11-12,15-16,21-22,24-26,29,31-32H,9-10,13-14,17-19H2,1-4H3/t21-,22-,24+,25-,26-,29+,31-,32+,36+,37-,38+/m0/s1.

What are the key properties of [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate?

[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate has a molecular weight of 658.74 g/mol, XLogP of 6.27, 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,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-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 furan-2-carboxylate is sourced from PubChem (CID 156831798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).