[2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate

C39H63NO7 — CID 77429125

IUPAC[2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate
SMILESCOC1C2OC(C(OC(=O)C3CC3)C(C)(C)O)CC(C)C2C2(C)CCC34CC35CCC(OC3CNCCO3)C(C)(C)C5CCC4C12C
InChIInChI=1S/C39H63NO7/c1-22-19-24(31(35(4,5)42)47-33(41)23-9-10-23)45-30-29(22)36(6)15-16-39-21-38(39)14-13-27(46-28-20-40-17-18-44-28)34(2,3)25(38)11-12-26(39)37(36,7)32(30)43-8/h22-32,40,42H,9-21H2,1-8H3
InChIKeyBVGWSVIGMSTWAW-UHFFFAOYSA-N
MW657.93 g/mol
LogP5.88
Rot. Bonds7

About [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate

[2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate (PubChem CID 77429125) has the molecular formula C39H63NO7 and a molecular weight of 657.93 g/mol. Its IUPAC name is [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate
PubChem CID77429125
Molecular FormulaC39H63NO7
Molecular Weight657.93 g/mol
Exact Mass657.46
IUPAC Name[2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate
SMILESCOC1C2OC(C(OC(=O)C3CC3)C(C)(C)O)CC(C)C2C2(C)CCC34CC35CCC(OC3CNCCO3)C(C)(C)C5CCC4C12C
InChIInChI=1S/C39H63NO7/c1-22-19-24(31(35(4,5)42)47-33(41)23-9-10-23)45-30-29(22)36(6)15-16-39-21-38(39)14-13-27(46-28-20-40-17-18-44-28)34(2,3)25(38)11-12-26(39)37(36,7)32(30)43-8/h22-32,40,42H,9-21H2,1-8H3
InChIKeyBVGWSVIGMSTWAW-UHFFFAOYSA-N
XLogP5.88
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.93
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate with MolForge

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Related Compounds

[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 58469012
(1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 144551460
[2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate
CID 77429185
[(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] (2S)-morpholine-2-carboxylate
CID 71287692
[1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 163732400
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-acetyloxy-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] azetidine-3-carboxylate
CID 123694765
(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
CID 58469046
[(1S)-1-[(4R,6R,11R,12S,13R,16R,21R)-18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123606600
(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 58469049
[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-tert-butylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 71289731
[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 58469815
[(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 71509502

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate?
The IUPAC name of [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate (CID 77429125) is [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate?
The canonical SMILES for [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate is COC1C2OC(C(OC(=O)C3CC3)C(C)(C)O)CC(C)C2C2(C)CCC34CC35CCC(OC3CNCCO3)C(C)(C)C5CCC4C12C.
What is the InChIKey of [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate?
The InChIKey is BVGWSVIGMSTWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63NO7/c1-22-19-24(31(35(4,5)42)47-33(41)23-9-10-23)45-30-29(22)36(6)15-16-39-21-38(39)14-13-27(46-28-20-40-17-18-44-28)34(2,3)25(38)11-12-26(39)37(36,7)32(30)43-8/h22-32,40,42H,9-21H2,1-8H3.
What are the key properties of [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate?
[2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate has a molecular weight of 657.93 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate is sourced from PubChem (CID 77429125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).