4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate

C41H67NO9 — CID 89436066

About 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate

4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate (PubChem CID 89436066) has the molecular formula C41H67NO9 and a molecular weight of 717.98 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate
• PubChem CID: 89436066
• Molecular Formula: C41H67NO9
• Molecular Weight: 717.98 g/mol
• Exact Mass: 717.48
• IUPAC Name: 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate
• SMILES: CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C(O)C1[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@H]5CN(C(=O)OC(C)(C)C)CCO5)CCC45C[C@@]35CC[C@@]12C)C(C)(C)O
• InChI: InChI=1S/C41H67NO9/c1-11-47-33(38(8,9)46)25-20-23(2)29-32(49-25)31(43)30-24-12-13-27-37(6,7)28(14-15-41(27)22-40(24,41)17-16-39(29,30)10)50-34(44)26-21-42(18-19-48-26)35(45)51-36(3,4)5/h23-33,43,46H,11-22H2,1-10H3/t23-,24+,25-,26-,27+,28+,29+,30?,31?,32+,33+,39-,40+,41?/m1/s1
• InChIKey: JQVKOOGQQMXCQR-WUAJRHDQSA-N
• XLogP: 6.13
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.98
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate?

The IUPAC name of 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate (CID 89436066) is 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate.

What is the SMILES notation for 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate?

The canonical SMILES for 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate is CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C(O)C1[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@H]5CN(C(=O)OC(C)(C)C)CCO5)CCC45C[C@@]35CC[C@@]12C)C(C)(C)O.

What is the InChIKey of 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate?

The InChIKey is JQVKOOGQQMXCQR-WUAJRHDQSA-N. The full InChI is InChI=1S/C41H67NO9/c1-11-47-33(38(8,9)46)25-20-23(2)29-32(49-25)31(43)30-24-12-13-27-37(6,7)28(14-15-41(27)22-40(24,41)17-16-39(29,30)10)50-34(44)26-21-42(18-19-48-26)35(45)51-36(3,4)5/h23-33,43,46H,11-22H2,1-10H3/t23-,24+,25-,26-,27+,28+,29+,30?,31?,32+,33+,39-,40+,41?/m1/s1.

What are the key properties of 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate?

4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate has a molecular weight of 717.98 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 2-O-[(1S,4S,5R,6R,8R,10S,11R,13S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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] (2R)-morpholine-2,4-dicarboxylate is sourced from PubChem (CID 89436066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).