[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate

C38H61N3O7 — CID 163537391

About [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate

[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate (PubChem CID 163537391) has the molecular formula C38H61N3O7 and a molecular weight of 671.92 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate
• PubChem CID: 163537391
• Molecular Formula: C38H61N3O7
• Molecular Weight: 671.92 g/mol
• Exact Mass: 671.45
• IUPAC Name: [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate
• SMILES: CC(C)[C@@H](OC(=O)N1CCC1)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CCC45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C38H61N3O7/c1-22(2)29(48-33(44)40-14-7-15-40)24-20-23(3)28-30(46-24)31(42)38(39)26-9-8-25-34(4,5)27(47-32(43)41-16-18-45-19-17-41)10-11-36(25)21-37(26,36)13-12-35(28,38)6/h22-31,42H,7-21,39H2,1-6H3/t23-,24?,25+,26?,27+,28+,29-,30?,31+,35-,36?,37+,38+/m1/s1
• InChIKey: DYDYYKBLZLUZRE-VBHWETHZSA-N
• XLogP: 5.20
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.92
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate?

The IUPAC name of [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate (CID 163537391) is [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate.

What is the SMILES notation for [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate?

The canonical SMILES for [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate is CC(C)[C@@H](OC(=O)N1CCC1)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CCC45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate?

The InChIKey is DYDYYKBLZLUZRE-VBHWETHZSA-N. The full InChI is InChI=1S/C38H61N3O7/c1-22(2)29(48-33(44)40-14-7-15-40)24-20-23(3)28-30(46-24)31(42)38(39)26-9-8-25-34(4,5)27(47-32(43)41-16-18-45-19-17-41)10-11-36(25)21-37(26,36)13-12-35(28,38)6/h22-31,42H,7-21,39H2,1-6H3/t23-,24?,25+,26?,27+,28+,29-,30?,31+,35-,36?,37+,38+/m1/s1.

What are the key properties of [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate?

[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate has a molecular weight of 671.92 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] morpholine-4-carboxylate is sourced from PubChem (CID 163537391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).