[2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone

C40H65NO8 — CID 163868047

About [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone

[2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone (PubChem CID 163868047) has the molecular formula C40H65NO8 and a molecular weight of 687.96 g/mol. Its IUPAC name is [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone
• PubChem CID: 163868047
• Molecular Formula: C40H65NO8
• Molecular Weight: 687.96 g/mol
• Exact Mass: 687.47
• IUPAC Name: [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone
• SMILES: CC1C[C@@H](C(O)C(C)(C)O)OC2C1C1(C)CCC34CC35CCC(OC3CN(C(=O)C6CCOCC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C40H65NO8/c1-23-20-25(32(42)36(4,5)45)48-31-30(23)37(6)14-15-40-22-39(40)13-10-28(35(2,3)26(39)8-9-27(40)38(37,7)33(31)43)49-29-21-41(16-19-47-29)34(44)24-11-17-46-18-12-24/h23-33,42-43,45H,8-22H2,1-7H3/t23?,25-,26-,27?,28?,29?,30?,31?,32?,33-,37?,38+,39?,40?/m0/s1
• InChIKey: PIJPKRSDJWXSGR-KVXRFEBXSA-N
• XLogP: 4.93
• TPSA: 117.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.96
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone?

The IUPAC name of [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone (CID 163868047) is [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone.

What is the SMILES notation for [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone?

The canonical SMILES for [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone is CC1C[C@@H](C(O)C(C)(C)O)OC2C1C1(C)CCC34CC35CCC(OC3CN(C(=O)C6CCOCC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.

What is the InChIKey of [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone?

The InChIKey is PIJPKRSDJWXSGR-KVXRFEBXSA-N. The full InChI is InChI=1S/C40H65NO8/c1-23-20-25(32(42)36(4,5)45)48-31-30(23)37(6)14-15-40-22-39(40)13-10-28(35(2,3)26(39)8-9-27(40)38(37,7)33(31)43)49-29-21-41(16-19-47-29)34(44)24-11-17-46-18-12-24/h23-33,42-43,45H,8-22H2,1-7H3/t23?,25-,26-,27?,28?,29?,30?,31?,32?,33-,37?,38+,39?,40?/m0/s1.

What are the key properties of [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone?

[2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone has a molecular weight of 687.96 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6R,8S,11R,12S,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]-(oxan-4-yl)methanone is sourced from PubChem (CID 163868047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).