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

C32H42O9 — CID 162928608

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

[(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (PubChem CID 162928608) has the molecular formula C32H42O9 and a molecular weight of 570.68 g/mol. Its IUPAC name is [(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
• PubChem CID: 162928608
• Molecular Formula: C32H42O9
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.28
• IUPAC Name: [(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
• SMILES: CC(=O)OCC1=C(C)C[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
• InChI: InChI=1S/C32H42O9/c1-16-13-26(40-28(36)20(16)15-38-17(2)33)31(6,37)23-8-7-21-19-14-27-32(41-27)25(39-18(3)34)10-9-24(35)30(32,5)22(19)11-12-29(21,23)4/h9-10,19,21-23,25-27,37H,7-8,11-15H2,1-6H3/t19-,21-,22-,23-,25-,26-,27+,29-,30-,31+,32+/m0/s1
• InChIKey: KYOJALNUEWMQHG-RYNLJVRYSA-N
• XLogP: 3.61
• TPSA: 128.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (CID 162928608) is [(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.

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

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

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

The InChIKey is KYOJALNUEWMQHG-RYNLJVRYSA-N. The full InChI is InChI=1S/C32H42O9/c1-16-13-26(40-28(36)20(16)15-38-17(2)33)31(6,37)23-8-7-21-19-14-27-32(41-27)25(39-18(3)34)10-9-24(35)30(32,5)22(19)11-12-29(21,23)4/h9-10,19,21-23,25-27,37H,7-8,11-15H2,1-6H3/t19-,21-,22-,23-,25-,26-,27+,29-,30-,31+,32+/m0/s1.

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

[(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate has a molecular weight of 570.68 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is sourced from PubChem (CID 162928608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).