(16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one

C28H34F3N7O3 — CID 71535673

IUPAC(16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
SMILESC[C@H]1CNCC(C)(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OC1
InChIInChI=1S/C28H34F3N7O3/c1-18-11-32-15-27(2,3)16-35-25(39)20-6-9-22(34-13-20)36-24-10-23(37-26(38-24)41-17-28(29,30)31)33-12-19-4-7-21(8-5-19)40-14-18/h4-10,13,18,32H,11-12,14-17H2,1-3H3,(H,35,39)(H2,33,34,36,37,38)/t18-/m0/s1
InChIKeySLAHAFMSIQCTMU-SFHVURJKSA-N
MW573.62 g/mol
LogP4.54
Rot. Bonds2

About (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one

(16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one (PubChem CID 71535673) has the molecular formula C28H34F3N7O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one.

Molecular Properties

Compound Name(16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
PubChem CID71535673
Molecular FormulaC28H34F3N7O3
Molecular Weight573.62 g/mol
Exact Mass573.27
IUPAC Name(16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
SMILESC[C@H]1CNCC(C)(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OC1
InChIInChI=1S/C28H34F3N7O3/c1-18-11-32-15-27(2,3)16-35-25(39)20-6-9-22(34-13-20)36-24-10-23(37-26(38-24)41-17-28(29,30)31)33-12-19-4-7-21(8-5-19)40-14-18/h4-10,13,18,32H,11-12,14-17H2,1-3H3,(H,35,39)(H2,33,34,36,37,38)/t18-/m0/s1
InChIKeySLAHAFMSIQCTMU-SFHVURJKSA-N
XLogP4.54
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?
The IUPAC name of (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one (CID 71535673) is (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one.
What is the SMILES notation for (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?
The canonical SMILES for (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one is C[C@H]1CNCC(C)(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OC1.
What is the InChIKey of (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?
The InChIKey is SLAHAFMSIQCTMU-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34F3N7O3/c1-18-11-32-15-27(2,3)16-35-25(39)20-6-9-22(34-13-20)36-24-10-23(37-26(38-24)41-17-28(29,30)31)33-12-19-4-7-21(8-5-19)40-14-18/h4-10,13,18,32H,11-12,14-17H2,1-3H3,(H,35,39)(H2,33,34,36,37,38)/t18-/m0/s1.
What are the key properties of (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one?
(16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one has a molecular weight of 573.62 g/mol, XLogP of 4.54, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one is sourced from PubChem (CID 71535673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).