[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

C39H63NO8 — CID 71287474

About [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (PubChem CID 71287474) has the molecular formula C39H63NO8 and a molecular weight of 673.93 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• PubChem CID: 71287474
• Molecular Formula: C39H63NO8
• Molecular Weight: 673.93 g/mol
• Exact Mass: 673.46
• IUPAC Name: [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C39H63NO8/c1-22-17-25(33(35(5,6)43)46-23(2)41)47-31-30(22)36(7)13-14-39-21-38(39)12-11-28(48-29-18-40(15-16-45-29)24-19-44-20-24)34(3,4)26(38)9-10-27(39)37(36,8)32(31)42/h22,24-33,42-43H,9-21H2,1-8H3/t22-,25-,26+,27+,28?,29+,30+,31+,32-,33+,36-,37-,38-,39+/m1/s1
• InChIKey: OFYAAQBYMVYTQQ-UHVGIZTPSA-N
• XLogP: 4.94
• TPSA: 106.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.93
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The IUPAC name of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (CID 71287474) is [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The InChIKey is OFYAAQBYMVYTQQ-UHVGIZTPSA-N. The full InChI is InChI=1S/C39H63NO8/c1-22-17-25(33(35(5,6)43)46-23(2)41)47-31-30(22)36(7)13-14-39-21-38(39)12-11-28(48-29-18-40(15-16-45-29)24-19-44-20-24)34(3,4)26(38)9-10-27(39)37(36,8)32(31)42/h22,24-33,42-43H,9-21H2,1-8H3/t22-,25-,26+,27+,28?,29+,30+,31+,32-,33+,36-,37-,38-,39+/m1/s1.

What are the key properties of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate has a molecular weight of 673.93 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 71287474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).