tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate

C42H71N3O7 — CID 144550619

About tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate (PubChem CID 144550619) has the molecular formula C42H71N3O7 and a molecular weight of 730.04 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 144550619
• Molecular Formula: C42H71N3O7
• Molecular Weight: 730.04 g/mol
• Exact Mass: 729.53
• IUPAC Name: tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate
• SMILES: CC1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2C[C@@]3(N)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6CN(CC7CN(C(=O)OC(C)(C)C)C7)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)C12
• InChI: InChI=1S/C42H71N3O7/c1-25-18-27(34(46)38(7,8)48)50-28-19-42(43)30-11-10-29-37(5,6)31(12-13-40(29)24-41(30,40)15-14-39(42,9)33(25)28)51-32-23-44(16-17-49-32)20-26-21-45(22-26)35(47)52-36(2,3)4/h25-34,46,48H,10-24,43H2,1-9H3/t25?,27-,28-,29+,30-,31+,32+,33?,34+,39-,40-,41+,42-/m1/s1
• InChIKey: HDAGKXIEGRKTJY-WGUUWMDTSA-N
• XLogP: 5.56
• TPSA: 126.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.04
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate (CID 144550619) is tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate is CC1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2C[C@@]3(N)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6CN(CC7CN(C(=O)OC(C)(C)C)C7)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)C12.

What is the InChIKey of tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate?

The InChIKey is HDAGKXIEGRKTJY-WGUUWMDTSA-N. The full InChI is InChI=1S/C42H71N3O7/c1-25-18-27(34(46)38(7,8)48)50-28-19-42(43)30-11-10-29-37(5,6)31(12-13-40(29)24-41(30,40)15-14-39(42,9)33(25)28)51-32-23-44(16-17-49-32)20-26-21-45(22-26)35(47)52-36(2,3)4/h25-34,46,48H,10-24,43H2,1-9H3/t25?,27-,28-,29+,30-,31+,32+,33?,34+,39-,40-,41+,42-/m1/s1.

What are the key properties of tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate has a molecular weight of 730.04 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-2-[[(1S,4R,6R,8R,10R,12R,13R,16R,18S,21R)-12-amino-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 144550619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).