2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide

C27H24F3NO8 — CID 88671182

IUPAC2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide
SMILESC[C@@H]1O[C@@H](CC2=CCC3C(=O)C45OC4(C(=O)c4ccccc4C5=O)C(=O)C3C2)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C27H24F3NO8/c1-11-19(32)18(31-24(37)27(28,29)30)10-13(38-11)8-12-6-7-16-17(9-12)23(36)26-21(34)15-5-3-2-4-14(15)20(33)25(26,39-26)22(16)35/h2-6,11,13,16-19,32H,7-10H2,1H3,(H,31,37)/t11-,13-,16?,17?,18-,19+,25?,26?/m0/s1
InChIKeyUFYNSEZCVVJXHQ-QQHNFKLXSA-N
MW547.48 g/mol
LogP1.65
Rot. Bonds3

About 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide

2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide (PubChem CID 88671182) has the molecular formula C27H24F3NO8 and a molecular weight of 547.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide
PubChem CID88671182
Molecular FormulaC27H24F3NO8
Molecular Weight547.48 g/mol
Exact Mass547.15
IUPAC Name2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide
SMILESC[C@@H]1O[C@@H](CC2=CCC3C(=O)C45OC4(C(=O)c4ccccc4C5=O)C(=O)C3C2)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C27H24F3NO8/c1-11-19(32)18(31-24(37)27(28,29)30)10-13(38-11)8-12-6-7-16-17(9-12)23(36)26-21(34)15-5-3-2-4-14(15)20(33)25(26,39-26)22(16)35/h2-6,11,13,16-19,32H,7-10H2,1H3,(H,31,37)/t11-,13-,16?,17?,18-,19+,25?,26?/m0/s1
InChIKeyUFYNSEZCVVJXHQ-QQHNFKLXSA-N
XLogP1.65
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide (CID 88671182) is 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide is C[C@@H]1O[C@@H](CC2=CCC3C(=O)C45OC4(C(=O)c4ccccc4C5=O)C(=O)C3C2)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide?
The InChIKey is UFYNSEZCVVJXHQ-QQHNFKLXSA-N. The full InChI is InChI=1S/C27H24F3NO8/c1-11-19(32)18(31-24(37)27(28,29)30)10-13(38-11)8-12-6-7-16-17(9-12)23(36)26-21(34)15-5-3-2-4-14(15)20(33)25(26,39-26)22(16)35/h2-6,11,13,16-19,32H,7-10H2,1H3,(H,31,37)/t11-,13-,16?,17?,18-,19+,25?,26?/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide?
2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide has a molecular weight of 547.48 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide is sourced from PubChem (CID 88671182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).