(1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol

C38H60N2O7 — CID 144551542

About (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol

(1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol (PubChem CID 144551542) has the molecular formula C38H60N2O7 and a molecular weight of 656.90 g/mol. Its IUPAC name is (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol.

Molecular Properties

• Compound Name: (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
• PubChem CID: 144551542
• Molecular Formula: C38H60N2O7
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.44
• IUPAC Name: (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
• SMILES: C[C@@H]1CC([C@H](O)C(C)(C)O)OC2[C@H]1C1(C)CCC34CC35CC[C@H](O[C@H]3CN(Cc6cocn6)CCO3)C(C)(C)C5CCC4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C38H60N2O7/c1-22-16-24(31(41)34(4,5)43)46-30-29(22)35(6)12-13-38-20-37(38)11-10-27(33(2,3)25(37)8-9-26(38)36(35,7)32(30)42)47-28-18-40(14-15-45-28)17-23-19-44-21-39-23/h19,21-22,24-32,41-43H,8-18,20H2,1-7H3/t22-,24?,25?,26?,27+,28+,29+,30?,31+,32+,35?,36-,37?,38?/m1/s1
• InChIKey: NSIWBBSGCRBKQA-LKEIHDPHSA-N
• XLogP: 5.16
• TPSA: 117.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?

The IUPAC name of (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol (CID 144551542) is (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol.

What is the SMILES notation for (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?

The canonical SMILES for (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol is C[C@@H]1CC([C@H](O)C(C)(C)O)OC2[C@H]1C1(C)CCC34CC35CC[C@H](O[C@H]3CN(Cc6cocn6)CCO3)C(C)(C)C5CCC4[C@]1(C)[C@H]2O.

What is the InChIKey of (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?

The InChIKey is NSIWBBSGCRBKQA-LKEIHDPHSA-N. The full InChI is InChI=1S/C38H60N2O7/c1-22-16-24(31(41)34(4,5)43)46-30-29(22)35(6)12-13-38-20-37(38)11-10-27(33(2,3)25(37)8-9-26(38)36(35,7)32(30)42)47-28-18-40(14-15-45-28)17-23-19-44-21-39-23/h19,21-22,24-32,41-43H,8-18,20H2,1-7H3/t22-,24?,25?,26?,27+,28+,29+,30?,31+,32+,35?,36-,37?,38?/m1/s1.

What are the key properties of (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?

(1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol has a molecular weight of 656.90 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 144551542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).