1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one

C39H65NO7 — CID 144551312

About 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one

1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one (PubChem CID 144551312) has the molecular formula C39H65NO7 and a molecular weight of 659.95 g/mol. Its IUPAC name is 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one
• PubChem CID: 144551312
• Molecular Formula: C39H65NO7
• Molecular Weight: 659.95 g/mol
• Exact Mass: 659.48
• IUPAC Name: 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one
• SMILES: C[C@@H]1CC([C@H](O)C(C)(C)O)OC2[C@H]1C1(C)CCC34CC35CC[C@H](O[C@H]3CN(C(=O)C(C)(C)C)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C39H65NO7/c1-22-19-23(30(41)35(7,8)44)46-29-28(22)36(9)15-16-39-21-38(39)14-13-26(47-27-20-40(17-18-45-27)32(43)33(2,3)4)34(5,6)24(38)11-12-25(39)37(36,10)31(29)42/h22-31,41-42,44H,11-21H2,1-10H3/t22-,23?,24+,25?,26+,27+,28+,29?,30+,31+,36?,37-,38?,39?/m1/s1
• InChIKey: FUAGZLYCLCNYIJ-XWOVBLNRSA-N
• XLogP: 5.55
• TPSA: 108.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one (CID 144551312) is 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one is C[C@@H]1CC([C@H](O)C(C)(C)O)OC2[C@H]1C1(C)CCC34CC35CC[C@H](O[C@H]3CN(C(=O)C(C)(C)C)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.

What is the InChIKey of 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one?

The InChIKey is FUAGZLYCLCNYIJ-XWOVBLNRSA-N. The full InChI is InChI=1S/C39H65NO7/c1-22-19-23(30(41)35(7,8)44)46-29-28(22)36(9)15-16-39-21-38(39)14-13-26(47-27-20-40(17-18-45-27)32(43)33(2,3)4)34(5,6)24(38)11-12-25(39)37(36,10)31(29)42/h22-31,41-42,44H,11-21H2,1-10H3/t22-,23?,24+,25?,26+,27+,28+,29?,30+,31+,36?,37-,38?,39?/m1/s1.

What are the key properties of 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one?

1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one has a molecular weight of 659.95 g/mol, XLogP of 5.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(5R,6R,11R,12S,16R,18S)-8-[(1S)-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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 144551312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).