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

C41H69NO8 — CID 71289464

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

[(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (PubChem CID 71289464) has the molecular formula C41H69NO8 and a molecular weight of 704.00 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-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-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• PubChem CID: 71289464
• Molecular Formula: C41H69NO8
• Molecular Weight: 704.00 g/mol
• Exact Mass: 703.50
• IUPAC Name: [(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• SMILES: COC(C)(C)CN1CCOC(O[C@H]2CC[C@]34CC35CC[C@]3(C)C6C(C)CC([C@H](OC(C)=O)C(C)(C)O)OC6[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1
• InChI: InChI=1S/C41H69NO8/c1-24-20-26(34(37(7,8)45)48-25(2)43)49-32-31(24)38(9)16-17-41-22-40(41)15-14-29(50-30-21-42(18-19-47-30)23-35(3,4)46-11)36(5,6)27(40)12-13-28(41)39(38,10)33(32)44/h24,26-34,44-45H,12-23H2,1-11H3/t24?,26?,27-,28-,29-,30?,31?,32?,33-,34-,38+,39+,40+,41?/m0/s1
• InChIKey: PTVNNKDWHKNIQE-LHGVGDJQSA-N
• XLogP: 5.97
• TPSA: 106.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-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-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (CID 71289464) is [(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-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-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-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-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is COC(C)(C)CN1CCOC(O[C@H]2CC[C@]34CC35CC[C@]3(C)C6C(C)CC([C@H](OC(C)=O)C(C)(C)O)OC6[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.

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

The InChIKey is PTVNNKDWHKNIQE-LHGVGDJQSA-N. The full InChI is InChI=1S/C41H69NO8/c1-24-20-26(34(37(7,8)45)48-25(2)43)49-32-31(24)38(9)16-17-41-22-40(41)15-14-29(50-30-21-42(18-19-47-30)23-35(3,4)46-11)36(5,6)27(40)12-13-28(41)39(38,10)33(32)44/h24,26-34,44-45H,12-23H2,1-11H3/t24?,26?,27-,28-,29-,30?,31?,32?,33-,34-,38+,39+,40+,41?/m0/s1.

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

[(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate has a molecular weight of 704.00 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 71289464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).