2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol

C39H67NO8 — CID 71287702

IUPAC2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol
SMILESCCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C(CO)CO)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H67NO8/c1-9-45-33(35(5,6)44)25-18-23(2)30-31(47-25)32(43)37(8)27-11-10-26-34(3,4)28(48-29-19-40(16-17-46-29)24(20-41)21-42)12-13-38(26)22-39(27,38)15-14-36(30,37)7/h23-33,41-44H,9-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,33+,36-,37-,38?,39+/m1/s1
InChIKeyGIPBGJZQLSLASG-VDSRRYNJSA-N
MW677.96 g/mol
LogP4.37
Rot. Bonds9

About 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol

2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol (PubChem CID 71287702) has the molecular formula C39H67NO8 and a molecular weight of 677.96 g/mol. Its IUPAC name is 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol
PubChem CID71287702
Molecular FormulaC39H67NO8
Molecular Weight677.96 g/mol
Exact Mass677.49
IUPAC Name2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol
SMILESCCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C(CO)CO)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H67NO8/c1-9-45-33(35(5,6)44)25-18-23(2)30-31(47-25)32(43)37(8)27-11-10-26-34(3,4)28(48-29-19-40(16-17-46-29)24(20-41)21-42)12-13-38(26)22-39(27,38)15-14-36(30,37)7/h23-33,41-44H,9-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,33+,36-,37-,38?,39+/m1/s1
InChIKeyGIPBGJZQLSLASG-VDSRRYNJSA-N
XLogP4.37
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.96
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol?
The IUPAC name of 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol (CID 71287702) is 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol.
What is the SMILES notation for 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol?
The canonical SMILES for 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol is CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C(CO)CO)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol?
The InChIKey is GIPBGJZQLSLASG-VDSRRYNJSA-N. The full InChI is InChI=1S/C39H67NO8/c1-9-45-33(35(5,6)44)25-18-23(2)30-31(47-25)32(43)37(8)27-11-10-26-34(3,4)28(48-29-19-40(16-17-46-29)24(20-41)21-42)12-13-38(26)22-39(27,38)15-14-36(30,37)7/h23-33,41-44H,9-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,33+,36-,37-,38?,39+/m1/s1.
What are the key properties of 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol?
2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol has a molecular weight of 677.96 g/mol, XLogP of 4.37, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-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]propane-1,3-diol is sourced from PubChem (CID 71287702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).