(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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

C38H63NO7 — CID 123787800

About (1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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 123787800) has the molecular formula C38H63NO7 and a molecular weight of 645.92 g/mol. Its IUPAC name is (1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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: 123787800
• Molecular Formula: C38H63NO7
• Molecular Weight: 645.92 g/mol
• Exact Mass: 645.46
• IUPAC Name: (1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C6CCOC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C38H63NO7/c1-22-18-24(31(40)34(4,5)42)45-30-29(22)35(6)13-14-38-21-37(38)12-10-27(46-28-19-39(15-17-44-28)23-11-16-43-20-23)33(2,3)25(37)8-9-26(38)36(35,7)32(30)41/h22-32,40-42H,8-21H2,1-7H3/t22-,23?,24?,25+,26?,27?,28+,29+,30?,31+,32+,35-,36-,37-,38+/m1/s1
• InChIKey: XRQAWDKQYSKFRB-IFBHCLSRSA-N
• XLogP: 4.76
• TPSA: 100.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.92
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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 123787800) is (1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C6CCOC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.

What is the InChIKey of (1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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 XRQAWDKQYSKFRB-IFBHCLSRSA-N. The full InChI is InChI=1S/C38H63NO7/c1-22-18-24(31(40)34(4,5)42)45-30-29(22)35(6)13-14-38-21-37(38)12-10-27(46-28-19-39(15-17-44-28)23-11-16-43-20-23)33(2,3)25(37)8-9-26(38)36(35,7)32(30)41/h22-32,40-42H,8-21H2,1-7H3/t22-,23?,24?,25+,26?,27?,28+,29+,30?,31+,32+,35-,36-,37-,38+/m1/s1.

What are the key properties of (1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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 645.92 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)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 123787800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).