[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C38H47F3O10 — CID 23247645

About [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23247645) has the molecular formula C38H47F3O10 and a molecular weight of 720.78 g/mol. Its IUPAC name is [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 23247645
• Molecular Formula: C38H47F3O10
• Molecular Weight: 720.78 g/mol
• Exact Mass: 720.31
• IUPAC Name: [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)[C@@](C)(O)[C@H]4C[C@@](C)(O)[C@@H](C)C(=O)O4)[C@@H]3C[C@H]3O[C@]132)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C38H47F3O10/c1-20-29(43)49-28(19-32(20,3)45)34(5,46)35(47)17-15-23-22-18-27-37(51-27)26(13-12-25(42)33(37,4)24(22)14-16-31(23,35)2)50-30(44)36(48-6,38(39,40)41)21-10-8-7-9-11-21/h7-13,20,22-24,26-28,45-47H,14-19H2,1-6H3/t20-,22-,23-,24-,26-,27+,28+,31-,32+,33-,34-,35+,36+,37+/m0/s1
• InChIKey: SNVPWXBZMYPKKG-BWPAAHIDSA-N
• XLogP: 4.32
• TPSA: 152.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.78
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23247645) is [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)[C@@](C)(O)[C@H]4C[C@@](C)(O)[C@@H](C)C(=O)O4)[C@@H]3C[C@H]3O[C@]132)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is SNVPWXBZMYPKKG-BWPAAHIDSA-N. The full InChI is InChI=1S/C38H47F3O10/c1-20-29(43)49-28(19-32(20,3)45)34(5,46)35(47)17-15-23-22-18-27-37(51-27)26(13-12-25(42)33(37,4)24(22)14-16-31(23,35)2)50-30(44)36(48-6,38(39,40)41)21-10-8-7-9-11-21/h7-13,20,22-24,26-28,45-47H,14-19H2,1-6H3/t20-,22-,23-,24-,26-,27+,28+,31-,32+,33-,34-,35+,36+,37+/m0/s1.

What are the key properties of [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 720.78 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23247645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).