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

C38H62N2O6 — CID 58468813

IUPAC[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-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]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C38H62N2O6/c1-22(2)30(46-33(42)40-16-8-17-40)24-19-23(3)29-31(44-24)32(41)36(7)26-10-9-25-34(4,5)27(45-28-20-39-15-18-43-28)11-12-37(25)21-38(26,37)14-13-35(29,36)6/h22-32,39,41H,8-21H2,1-7H3/t23-,24?,25+,26?,27?,28+,29+,30-,31?,32+,35-,36-,37-,38+/m1/s1
InChIKeyLASJPMHHZSVQIE-VQEQZLSRSA-N
MW642.92 g/mol
LogP6.00
Rot. Bonds5

About [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-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)-morpholin-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 58468813) has the molecular formula C38H62N2O6 and a molecular weight of 642.92 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)-morpholin-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)-morpholin-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 CID58468813
Molecular FormulaC38H62N2O6
Molecular Weight642.92 g/mol
Exact Mass642.46
IUPAC Name[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-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]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C38H62N2O6/c1-22(2)30(46-33(42)40-16-8-17-40)24-19-23(3)29-31(44-24)32(41)36(7)26-10-9-25-34(4,5)27(45-28-20-39-15-18-43-28)11-12-37(25)21-38(26,37)14-13-35(29,36)6/h22-32,39,41H,8-21H2,1-7H3/t23-,24?,25+,26?,27?,28+,29+,30-,31?,32+,35-,36-,37-,38+/m1/s1
InChIKeyLASJPMHHZSVQIE-VQEQZLSRSA-N
XLogP6.00
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 56.00
H-Bond Donors ≤ 52
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)-morpholin-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)-morpholin-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)-morpholin-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 58468813) is [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-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)-morpholin-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)-morpholin-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]5CNCCO5)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)-morpholin-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 LASJPMHHZSVQIE-VQEQZLSRSA-N. The full InChI is InChI=1S/C38H62N2O6/c1-22(2)30(46-33(42)40-16-8-17-40)24-19-23(3)29-31(44-24)32(41)36(7)26-10-9-25-34(4,5)27(45-28-20-39-15-18-43-28)11-12-37(25)21-38(26,37)14-13-35(29,36)6/h22-32,39,41H,8-21H2,1-7H3/t23-,24?,25+,26?,27?,28+,29+,30-,31?,32+,35-,36-,37-,38+/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)-morpholin-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)-morpholin-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 642.92 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 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)-morpholin-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 58468813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).