[(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate

C38H61F3N4O6 — CID 162589617

About [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate

[(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate (PubChem CID 162589617) has the molecular formula C38H61F3N4O6 and a molecular weight of 726.92 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate
• PubChem CID: 162589617
• Molecular Formula: C38H61F3N4O6
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.45
• IUPAC Name: [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate
• SMILES: CCNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CN(CC(F)(F)F)C5)CCC45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C38H61F3N4O6/c1-8-43-31(47)51-28(20(2)3)23-15-21(4)27-29(49-23)30(46)38(42)25-10-9-24-33(5,6)26(11-12-35(24)18-36(25,35)14-13-34(27,38)7)50-32(48)44-22-16-45(17-22)19-37(39,40)41/h20-30,46H,8-19,42H2,1-7H3,(H,43,47)(H,44,48)/t21-,23?,24+,25?,26+,27+,28-,29?,30+,34-,35?,36+,38+/m1/s1
• InChIKey: QZLNWTQWPJUFDD-GCPUZGRCSA-N
• XLogP: 5.60
• TPSA: 135.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate?

The IUPAC name of [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate (CID 162589617) is [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate.

What is the SMILES notation for [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate?

The canonical SMILES for [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate is CCNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CN(CC(F)(F)F)C5)CCC45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate?

The InChIKey is QZLNWTQWPJUFDD-GCPUZGRCSA-N. The full InChI is InChI=1S/C38H61F3N4O6/c1-8-43-31(47)51-28(20(2)3)23-15-21(4)27-29(49-23)30(46)38(42)25-10-9-24-33(5,6)26(11-12-35(24)18-36(25,35)14-13-34(27,38)7)50-32(48)44-22-16-45(17-22)19-37(39,40)41/h20-30,46H,8-19,42H2,1-7H3,(H,43,47)(H,44,48)/t21-,23?,24+,25?,26+,27+,28-,29?,30+,34-,35?,36+,38+/m1/s1.

What are the key properties of [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate?

[(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate has a molecular weight of 726.92 g/mol, XLogP of 5.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate is sourced from PubChem (CID 162589617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).