tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate

C44H72N2O9 — CID 123295961

About tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate

tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate (PubChem CID 123295961) has the molecular formula C44H72N2O9 and a molecular weight of 773.06 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate
• PubChem CID: 123295961
• Molecular Formula: C44H72N2O9
• Molecular Weight: 773.06 g/mol
• Exact Mass: 772.52
• IUPAC Name: tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate
• SMILES: CC(=O)O[C@@H](C1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(C6CN(C(=O)OC(C)(C)C)C6)CCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C44H72N2O9/c1-25-20-28(36(40(8,9)50)52-26(2)47)53-34-33(25)41(10)16-17-44-24-43(44)15-14-31(39(6,7)29(43)12-13-30(44)42(41,11)35(34)48)54-32-23-45(18-19-51-32)27-21-46(22-27)37(49)55-38(3,4)5/h25,27-36,48,50H,12-24H2,1-11H3/t25?,28?,29-,30-,31?,32?,33?,34?,35-,36-,41+,42+,43+,44?/m0/s1
• InChIKey: WRCFRBYZKNIISO-AGAPCMLSSA-N
• XLogP: 6.17
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.06
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate (CID 123295961) is tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate is CC(=O)O[C@@H](C1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(C6CN(C(=O)OC(C)(C)C)C6)CCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O.

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

The InChIKey is WRCFRBYZKNIISO-AGAPCMLSSA-N. The full InChI is InChI=1S/C44H72N2O9/c1-25-20-28(36(40(8,9)50)52-26(2)47)53-34-33(25)41(10)16-17-44-24-43(44)15-14-31(39(6,7)29(43)12-13-30(44)42(41,11)35(34)48)54-32-23-45(18-19-51-32)27-21-46(22-27)37(49)55-38(3,4)5/h25,27-36,48,50H,12-24H2,1-11H3/t25?,28?,29-,30-,31?,32?,33?,34?,35-,36-,41+,42+,43+,44?/m0/s1.

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

tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate has a molecular weight of 773.06 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 123295961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).