[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

C42H68N2O7 — CID 71288750

About [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (PubChem CID 71288750) has the molecular formula C42H68N2O7 and a molecular weight of 713.01 g/mol. Its IUPAC name is [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.

Molecular Properties

• Compound Name: [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
• PubChem CID: 71288750
• Molecular Formula: C42H68N2O7
• Molecular Weight: 713.01 g/mol
• Exact Mass: 712.50
• IUPAC Name: [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
• SMILES: CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C(C)C)C6)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C42H68N2O7/c1-24(2)44-20-27(21-44)43-17-18-48-32(22-43)51-31-13-14-41-23-42(41)16-15-39(9)33-25(3)19-28(36(38(7,8)47)49-26(4)45)50-34(33)35(46)40(39,10)30(42)12-11-29(41)37(31,5)6/h24-25,27-34,36,47H,11-23H2,1-10H3/t25-,28-,29+,30+,31+,32+,33+,34+,36+,39-,40-,41?,42+/m1/s1
• InChIKey: NPHKNQWQRDDDQR-HBUHSCPWSA-N
• XLogP: 5.85
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.01
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

The IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (CID 71288750) is [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.

What is the SMILES notation for [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

The canonical SMILES for [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C(C)C)C6)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

The InChIKey is NPHKNQWQRDDDQR-HBUHSCPWSA-N. The full InChI is InChI=1S/C42H68N2O7/c1-24(2)44-20-27(21-44)43-17-18-48-32(22-43)51-31-13-14-41-23-42(41)16-15-39(9)33-25(3)19-28(36(38(7,8)47)49-26(4)45)50-34(33)35(46)40(39,10)30(42)12-11-29(41)37(31,5)6/h24-25,27-34,36,47H,11-23H2,1-10H3/t25-,28-,29+,30+,31+,32+,33+,34+,36+,39-,40-,41?,42+/m1/s1.

What are the key properties of [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?

[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate has a molecular weight of 713.01 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is sourced from PubChem (CID 71288750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).