(1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one

C22H30F3NO3 — CID 11774301

IUPAC(1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one
SMILESC[C@@H]1CC[C@H]2[C@H](C[C@@H]3C[C@@]2(O)[C@H]2CC(=O)[C@H]4CCCC[C@@H]4[C@@H]32)N1C(=O)C(F)(F)F
InChIInChI=1S/C22H30F3NO3/c1-11-6-7-15-17(26(11)20(28)22(23,24)25)8-12-10-21(15,29)16-9-18(27)13-4-2-3-5-14(13)19(12)16/h11-17,19,29H,2-10H2,1H3/t11-,12-,13+,14+,15+,16+,17+,19-,21+/m1/s1
InChIKeyZQKBZRJDMPWHPX-AGPUMTEPSA-N
MW413.48 g/mol
LogP3.71
Rot. Bonds

About (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one

(1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one (PubChem CID 11774301) has the molecular formula C22H30F3NO3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one.

Molecular Properties

Compound Name(1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one
PubChem CID11774301
Molecular FormulaC22H30F3NO3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name(1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one
SMILESC[C@@H]1CC[C@H]2[C@H](C[C@@H]3C[C@@]2(O)[C@H]2CC(=O)[C@H]4CCCC[C@@H]4[C@@H]32)N1C(=O)C(F)(F)F
InChIInChI=1S/C22H30F3NO3/c1-11-6-7-15-17(26(11)20(28)22(23,24)25)8-12-10-21(15,29)16-9-18(27)13-4-2-3-5-14(13)19(12)16/h11-17,19,29H,2-10H2,1H3/t11-,12-,13+,14+,15+,16+,17+,19-,21+/m1/s1
InChIKeyZQKBZRJDMPWHPX-AGPUMTEPSA-N
XLogP3.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one?
The IUPAC name of (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one (CID 11774301) is (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one.
What is the SMILES notation for (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one?
The canonical SMILES for (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one is C[C@@H]1CC[C@H]2[C@H](C[C@@H]3C[C@@]2(O)[C@H]2CC(=O)[C@H]4CCCC[C@@H]4[C@@H]32)N1C(=O)C(F)(F)F.
What is the InChIKey of (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one?
The InChIKey is ZQKBZRJDMPWHPX-AGPUMTEPSA-N. The full InChI is InChI=1S/C22H30F3NO3/c1-11-6-7-15-17(26(11)20(28)22(23,24)25)8-12-10-21(15,29)16-9-18(27)13-4-2-3-5-14(13)19(12)16/h11-17,19,29H,2-10H2,1H3/t11-,12-,13+,14+,15+,16+,17+,19-,21+/m1/s1.
What are the key properties of (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one?
(1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one has a molecular weight of 413.48 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one is sourced from PubChem (CID 11774301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).