[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate

C39H64N2O6 — CID 58469679

IUPAC[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
SMILESCC(C)[C@@H](OC(=O)N1CCC1)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C39H64N2O6/c1-23(2)31(47-34(43)41-16-9-17-41)25-20-24(3)30-32(45-25)33(42)37(7)27-11-10-26-35(4,5)28(46-29-21-40(8)18-19-44-29)12-13-38(26)22-39(27,38)15-14-36(30,37)6/h23-33,42H,9-22H2,1-8H3/t24-,25?,26+,27?,28?,29+,30+,31-,32?,33+,36-,37-,38-,39+/m1/s1
InChIKeyGFSQCAFMURWYOZ-NAUWTWMHSA-N
MW656.95 g/mol
LogP6.34
Rot. Bonds5

About [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate

[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (PubChem CID 58469679) has the molecular formula C39H64N2O6 and a molecular weight of 656.95 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
PubChem CID58469679
Molecular FormulaC39H64N2O6
Molecular Weight656.95 g/mol
Exact Mass656.48
IUPAC Name[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
SMILESCC(C)[C@@H](OC(=O)N1CCC1)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C39H64N2O6/c1-23(2)31(47-34(43)41-16-9-17-41)25-20-24(3)30-32(45-25)33(42)37(7)27-11-10-26-35(4,5)28(46-29-21-40(8)18-19-44-29)12-13-38(26)22-39(27,38)15-14-36(30,37)6/h23-33,42H,9-22H2,1-8H3/t24-,25?,26+,27?,28?,29+,30+,31-,32?,33+,36-,37-,38-,39+/m1/s1
InChIKeyGFSQCAFMURWYOZ-NAUWTWMHSA-N
XLogP6.34
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.95
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
The IUPAC name of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (CID 58469679) is [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.
What is the SMILES notation for [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
The canonical SMILES for [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is CC(C)[C@@H](OC(=O)N1CCC1)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
The InChIKey is GFSQCAFMURWYOZ-NAUWTWMHSA-N. The full InChI is InChI=1S/C39H64N2O6/c1-23(2)31(47-34(43)41-16-9-17-41)25-20-24(3)30-32(45-25)33(42)37(7)27-11-10-26-35(4,5)28(46-29-21-40(8)18-19-44-29)12-13-38(26)22-39(27,38)15-14-36(30,37)6/h23-33,42H,9-22H2,1-8H3/t24-,25?,26+,27?,28?,29+,30+,31-,32?,33+,36-,37-,38-,39+/m1/s1.
What are the key properties of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate has a molecular weight of 656.95 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is sourced from PubChem (CID 58469679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).