[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone

C41H68N2O7 — CID 58469289

About [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone

[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 58469289) has the molecular formula C41H68N2O7 and a molecular weight of 701.00 g/mol. Its IUPAC name is [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone
• PubChem CID: 58469289
• Molecular Formula: C41H68N2O7
• Molecular Weight: 701.00 g/mol
• Exact Mass: 700.50
• IUPAC Name: [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone
• SMILES: CC1C[C@H](C(O)C(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34CC35CCC(OC3CN(C(=O)C6CCN(C)CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C41H68N2O7/c1-24-21-26(33(44)37(4,5)47)49-32-31(24)38(6)15-16-41-23-40(41)14-11-29(36(2,3)27(40)9-10-28(41)39(38,7)34(32)45)50-30-22-43(19-20-48-30)35(46)25-12-17-42(8)18-13-25/h24-34,44-45,47H,9-23H2,1-8H3/t24?,26-,27+,28+,29?,30?,31?,32+,33?,34+,38-,39-,40?,41+/m1/s1
• InChIKey: NYALKHCOYISMGN-BOZDGAKUSA-N
• XLogP: 4.84
• TPSA: 111.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.00
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone?

The IUPAC name of [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone (CID 58469289) is [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone.

What is the SMILES notation for [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone?

The canonical SMILES for [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone is CC1C[C@H](C(O)C(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34CC35CCC(OC3CN(C(=O)C6CCN(C)CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.

What is the InChIKey of [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone?

The InChIKey is NYALKHCOYISMGN-BOZDGAKUSA-N. The full InChI is InChI=1S/C41H68N2O7/c1-24-21-26(33(44)37(4,5)47)49-32-31(24)38(6)15-16-41-23-40(41)14-11-29(36(2,3)27(40)9-10-28(41)39(38,7)34(32)45)50-30-22-43(19-20-48-30)35(46)25-12-17-42(8)18-13-25/h24-34,44-45,47H,9-23H2,1-8H3/t24?,26-,27+,28+,29?,30?,31?,32+,33?,34+,38-,39-,40?,41+/m1/s1.

What are the key properties of [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone?

[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 701.00 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 58469289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).