[2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone

C38H61NO8 — CID 123158903

IUPAC[2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC1(C(=O)N2CCOC(OC3CCC45CC46CCC4(C)C7CCC(C(O)C(C)(C)O)OC7C(O)C4(C)C6CCC5C3(C)C)C2)COC1
InChIInChI=1S/C38H61NO8/c1-32(2)24-10-11-25-36(7)30(41)28-22(8-9-23(46-28)29(40)33(3,4)43)35(36,6)14-15-38(25)19-37(24,38)13-12-26(32)47-27-18-39(16-17-45-27)31(42)34(5)20-44-21-34/h22-30,40-41,43H,8-21H2,1-7H3
InChIKeyUGXAXRDPGBCGNM-UHFFFAOYSA-N
MW659.90 g/mol
LogP4.29
Rot. Bonds5

About [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone

[2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone (PubChem CID 123158903) has the molecular formula C38H61NO8 and a molecular weight of 659.90 g/mol. Its IUPAC name is [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone.

Molecular Properties

Compound Name[2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone
PubChem CID123158903
Molecular FormulaC38H61NO8
Molecular Weight659.90 g/mol
Exact Mass659.44
IUPAC Name[2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC1(C(=O)N2CCOC(OC3CCC45CC46CCC4(C)C7CCC(C(O)C(C)(C)O)OC7C(O)C4(C)C6CCC5C3(C)C)C2)COC1
InChIInChI=1S/C38H61NO8/c1-32(2)24-10-11-25-36(7)30(41)28-22(8-9-23(46-28)29(40)33(3,4)43)35(36,6)14-15-38(25)19-37(24,38)13-12-26(32)47-27-18-39(16-17-45-27)31(42)34(5)20-44-21-34/h22-30,40-41,43H,8-21H2,1-7H3
InChIKeyUGXAXRDPGBCGNM-UHFFFAOYSA-N
XLogP4.29
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.90
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone with MolForge

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Related Compounds

[2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 76795631
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
[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
2-[[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]-N,N-dimethylmorpholine-4-carboxamide
CID 77429253
2-[2-[[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-3-hydroxypropanoic acid
CID 123560972
[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
tert-butyl 3-[2-[[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]morpholine-4-carbonyl]azetidine-1-carboxylate
CID 76796167
1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-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-(4-fluorophenyl)ethanone
CID 123183353
1-[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]-2-(4-fluorophenyl)ethanone
CID 58469566
[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]-pyridin-2-ylmethanone
CID 58468932
(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-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-methylpropane-1,2-diol
CID 58469773
(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
CID 123787800

Frequently Asked Questions

What is the IUPAC name of [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone?
The IUPAC name of [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone (CID 123158903) is [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone.
What is the SMILES notation for [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone?
The canonical SMILES for [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone is CC1(C(=O)N2CCOC(OC3CCC45CC46CCC4(C)C7CCC(C(O)C(C)(C)O)OC7C(O)C4(C)C6CCC5C3(C)C)C2)COC1.
What is the InChIKey of [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone?
The InChIKey is UGXAXRDPGBCGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61NO8/c1-32(2)24-10-11-25-36(7)30(41)28-22(8-9-23(46-28)29(40)33(3,4)43)35(36,6)14-15-38(25)19-37(24,38)13-12-26(32)47-27-18-39(16-17-45-27)31(42)34(5)20-44-21-34/h22-30,40-41,43H,8-21H2,1-7H3.
What are the key properties of [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone?
[2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone has a molecular weight of 659.90 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone is sourced from PubChem (CID 123158903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).