(23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione

C30H35F3N8O4 — CID 51352136

IUPAC(23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione
SMILESO=C1N[C@H]2CNC[C@@H]2C(=O)NCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C30H35F3N8O4/c31-30(32,33)18-45-29-40-27-36-15-19-5-11-22(12-6-19)44-14-4-2-1-3-13-35-26(43)23-16-34-17-24(23)38-25(42)20-7-9-21(10-8-20)37-28(39-27)41-29/h5-12,23-24,34H,1-4,13-18H2,(H,35,43)(H,38,42)(H2,36,37,39,40,41)/t23-,24-/m0/s1
InChIKeyOLXVTVYYZWQZCZ-ZEQRLZLVSA-N
MW628.66 g/mol
LogP3.56
Rot. Bonds2

About (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione

(23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione (PubChem CID 51352136) has the molecular formula C30H35F3N8O4 and a molecular weight of 628.66 g/mol. Its IUPAC name is (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione.

Molecular Properties

Compound Name(23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione
PubChem CID51352136
Molecular FormulaC30H35F3N8O4
Molecular Weight628.66 g/mol
Exact Mass628.27
IUPAC Name(23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione
SMILESO=C1N[C@H]2CNC[C@@H]2C(=O)NCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C30H35F3N8O4/c31-30(32,33)18-45-29-40-27-36-15-19-5-11-22(12-6-19)44-14-4-2-1-3-13-35-26(43)23-16-34-17-24(23)38-25(42)20-7-9-21(10-8-20)37-28(39-27)41-29/h5-12,23-24,34H,1-4,13-18H2,(H,35,43)(H,38,42)(H2,36,37,39,40,41)/t23-,24-/m0/s1
InChIKeyOLXVTVYYZWQZCZ-ZEQRLZLVSA-N
XLogP3.56
TPSA151.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.66
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione?
The IUPAC name of (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione (CID 51352136) is (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione.
What is the SMILES notation for (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione?
The canonical SMILES for (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione is O=C1N[C@H]2CNC[C@@H]2C(=O)NCCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione?
The InChIKey is OLXVTVYYZWQZCZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H35F3N8O4/c31-30(32,33)18-45-29-40-27-36-15-19-5-11-22(12-6-19)44-14-4-2-1-3-13-35-26(43)23-16-34-17-24(23)38-25(42)20-7-9-21(10-8-20)37-28(39-27)41-29/h5-12,23-24,34H,1-4,13-18H2,(H,35,43)(H,38,42)(H2,36,37,39,40,41)/t23-,24-/m0/s1.
What are the key properties of (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione?
(23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione has a molecular weight of 628.66 g/mol, XLogP of 3.56, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (23S,27R)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,21,25,28,37-octazapentacyclo[28.2.2.210,13.13,7.023,27]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-22,29-dione is sourced from PubChem (CID 51352136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).