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

C32H42O11 — CID 153341805

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

[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate (PubChem CID 153341805) has the molecular formula C32H42O11 and a molecular weight of 602.68 g/mol. Its IUPAC name is [(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
• PubChem CID: 153341805
• Molecular Formula: C32H42O11
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.27
• IUPAC Name: [(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
• SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(C)=O)C=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)C1CC(C)=C(C)C(=O)O1
• InChI: InChI=1S/C32H42O11/c1-16-13-24(42-26(36)17(16)2)28(6,37)31(39)12-11-30(38)21-14-25-32(43-25)23(41-19(4)34)8-7-22(35)27(32,5)20(21)9-10-29(30,31)15-40-18(3)33/h7-8,20-21,23-25,37-39H,9-15H2,1-6H3/t20-,21+,23-,24?,25+,27-,28-,29+,30+,31+,32+/m0/s1
• InChIKey: ZZYZHFWZDULULP-OMKQIMHGSA-N
• XLogP: 1.84
• TPSA: 169.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate (CID 153341805) is [(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate.

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

The canonical SMILES for [(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(C)=O)C=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)C1CC(C)=C(C)C(=O)O1.

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

The InChIKey is ZZYZHFWZDULULP-OMKQIMHGSA-N. The full InChI is InChI=1S/C32H42O11/c1-16-13-24(42-26(36)17(16)2)28(6,37)31(39)12-11-30(38)21-14-25-32(43-25)23(41-19(4)34)8-7-22(35)27(32,5)20(21)9-10-29(30,31)15-40-18(3)33/h7-8,20-21,23-25,37-39H,9-15H2,1-6H3/t20-,21+,23-,24?,25+,27-,28-,29+,30+,31+,32+/m0/s1.

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

[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate has a molecular weight of 602.68 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate is sourced from PubChem (CID 153341805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).