(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

C28H41F3N2O3 — CID 54587283

IUPAC(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(F)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C28H41F3N2O3/c1-15(33(5)6)21-16(34)11-24(3)18-8-7-17-23(2)14-36-22(28(29,30)31)32-19(23)9-10-26(17)13-27(18,26)20(35)12-25(21,24)4/h15-19,21,34H,7-14H2,1-6H3/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27-/m0/s1
InChIKeyOCJHMOWUBWLDOJ-GDDBXAOJSA-N
MW510.64 g/mol
LogP4.87
Rot. Bonds2

About (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (PubChem CID 54587283) has the molecular formula C28H41F3N2O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.

Molecular Properties

Compound Name(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
PubChem CID54587283
Molecular FormulaC28H41F3N2O3
Molecular Weight510.64 g/mol
Exact Mass510.31
IUPAC Name(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(F)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C28H41F3N2O3/c1-15(33(5)6)21-16(34)11-24(3)18-8-7-17-23(2)14-36-22(28(29,30)31)32-19(23)9-10-26(17)13-27(18,26)20(35)12-25(21,24)4/h15-19,21,34H,7-14H2,1-6H3/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27-/m0/s1
InChIKeyOCJHMOWUBWLDOJ-GDDBXAOJSA-N
XLogP4.87
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The IUPAC name of (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (CID 54587283) is (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.
What is the SMILES notation for (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The canonical SMILES for (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(F)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C.
What is the InChIKey of (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The InChIKey is OCJHMOWUBWLDOJ-GDDBXAOJSA-N. The full InChI is InChI=1S/C28H41F3N2O3/c1-15(33(5)6)21-16(34)11-24(3)18-8-7-17-23(2)14-36-22(28(29,30)31)32-19(23)9-10-26(17)13-27(18,26)20(35)12-25(21,24)4/h15-19,21,34H,7-14H2,1-6H3/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27-/m0/s1.
What are the key properties of (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one has a molecular weight of 510.64 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is sourced from PubChem (CID 54587283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).