(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione

C27H37F3N2O5 — CID 135273387

IUPAC(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C(=C\c1cc(C)on1)[C@@H]1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C27H37F3N2O5/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-13-17(3)37-32-20)31-23(34)14-22(33)26(5,6)25(36)18(4)24(15)35/h7-8,10,12-13,15,18,21-22,24,33,35H,9,11,14H2,1-6H3,(H,31,34)/b8-7+,16-12+,19-10+/t15-,18+,21-,22-,24-/m0/s1
InChIKeyCIGXUJUVYKBFAF-PHNYORQKSA-N
MW526.60 g/mol
LogP4.69
Rot. Bonds2

About (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 135273387) has the molecular formula C27H37F3N2O5 and a molecular weight of 526.60 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione
PubChem CID135273387
Molecular FormulaC27H37F3N2O5
Molecular Weight526.60 g/mol
Exact Mass526.27
IUPAC Name(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C(=C\c1cc(C)on1)[C@@H]1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C27H37F3N2O5/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-13-17(3)37-32-20)31-23(34)14-22(33)26(5,6)25(36)18(4)24(15)35/h7-8,10,12-13,15,18,21-22,24,33,35H,9,11,14H2,1-6H3,(H,31,34)/b8-7+,16-12+,19-10+/t15-,18+,21-,22-,24-/m0/s1
InChIKeyCIGXUJUVYKBFAF-PHNYORQKSA-N
XLogP4.69
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione (CID 135273387) is (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione is C/C(=C\c1cc(C)on1)[C@@H]1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.
What is the InChIKey of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is CIGXUJUVYKBFAF-PHNYORQKSA-N. The full InChI is InChI=1S/C27H37F3N2O5/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-13-17(3)37-32-20)31-23(34)14-22(33)26(5,6)25(36)18(4)24(15)35/h7-8,10,12-13,15,18,21-22,24,33,35H,9,11,14H2,1-6H3,(H,31,34)/b8-7+,16-12+,19-10+/t15-,18+,21-,22-,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 526.60 g/mol, XLogP of 4.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-azacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 135273387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).