tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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

C44H74N2O8 — CID 163976550

About tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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 163976550) has the molecular formula C44H74N2O8 and a molecular weight of 759.08 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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: 163976550
• Molecular Formula: C44H74N2O8
• Molecular Weight: 759.08 g/mol
• Exact Mass: 758.54
• IUPAC Name: tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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: CCOC([C@@H]1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C6CN(C(=O)OC(C)(C)C)C6)CCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C44H74N2O8/c1-12-50-36(40(8,9)49)28-21-26(2)33-34(52-28)35(47)42(11)30-14-13-29-39(6,7)31(15-16-43(29)25-44(30,43)18-17-41(33,42)10)53-32-24-45(19-20-51-32)27-22-46(23-27)37(48)54-38(3,4)5/h26-36,47,49H,12-25H2,1-11H3/t26-,28+,29+,30?,31?,32+,33+,34?,35+,36?,41?,42-,43?,44?/m1/s1
• InChIKey: SUQKMXNJZMIGGW-MTEGMVFFSA-N
• XLogP: 6.64
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.08
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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 163976550) is tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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 CCOC([C@@H]1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C6CN(C(=O)OC(C)(C)C)C6)CCO5)CCC45CC35CCC21C)C(C)(C)O.

What is the InChIKey of tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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 SUQKMXNJZMIGGW-MTEGMVFFSA-N. The full InChI is InChI=1S/C44H74N2O8/c1-12-50-36(40(8,9)49)28-21-26(2)33-34(52-28)35(47)42(11)30-14-13-29-39(6,7)31(15-16-43(29)25-44(30,43)18-17-41(33,42)10)53-32-24-45(19-20-51-32)27-22-46(23-27)37(48)54-38(3,4)5/h26-36,47,49H,12-25H2,1-11H3/t26-,28+,29+,30?,31?,32+,33+,34?,35+,36?,41?,42-,43?,44?/m1/s1.

What are the key properties of tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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 759.08 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-8-(1-ethoxy-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 163976550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).