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

C37H62FN3O6 — CID 163611103

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

[(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate (PubChem CID 163611103) has the molecular formula C37H62FN3O6 and a molecular weight of 663.92 g/mol. Its IUPAC name is [(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: [(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate
• PubChem CID: 163611103
• Molecular Formula: C37H62FN3O6
• Molecular Weight: 663.92 g/mol
• Exact Mass: 663.46
• IUPAC Name: [(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate
• SMILES: CCO[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN5CC(F)C5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C37H62FN3O6/c1-8-45-30(33(5,6)44)23-17-21(2)27-28(46-23)29(42)37(39)25-10-9-24-32(3,4)26(47-31(43)40-15-16-41-18-22(38)19-41)11-12-35(24)20-36(25,35)14-13-34(27,37)7/h21-30,42,44H,8-20,39H2,1-7H3,(H,40,43)/t21-,23?,24+,25?,26+,27+,28?,29+,30+,34?,35?,36?,37+/m1/s1
• InChIKey: HFZDIQFVVXRYEQ-WYMIQDANSA-N
• XLogP: 4.42
• TPSA: 126.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.92
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate (CID 163611103) is [(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate.

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

The canonical SMILES for [(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate is CCO[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN5CC(F)C5)CCC45CC35CCC21C)C(C)(C)O.

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

The InChIKey is HFZDIQFVVXRYEQ-WYMIQDANSA-N. The full InChI is InChI=1S/C37H62FN3O6/c1-8-45-30(33(5,6)44)23-17-21(2)27-28(46-23)29(42)37(39)25-10-9-24-32(3,4)26(47-31(43)40-15-16-41-18-22(38)19-41)11-12-35(24)20-36(25,35)14-13-34(27,37)7/h21-30,42,44H,8-20,39H2,1-7H3,(H,40,43)/t21-,23?,24+,25?,26+,27+,28?,29+,30+,34?,35?,36?,37+/m1/s1.

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

[(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate has a molecular weight of 663.92 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 163611103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).