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

C37H62N2O7 — CID 77429253

IUPAC2-[[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
SMILESCC1CC(C(O)C(C)(C)O)OC2C1C1(C)CCC34CC35CCC(OC3CN(C(=O)N(C)C)CCO3)C(C)(C)C5CCC4C1(C)C2O
InChIInChI=1S/C37H62N2O7/c1-21-18-22(29(40)33(4,5)43)45-28-27(21)34(6)14-15-37-20-36(37)13-12-25(46-26-19-39(16-17-44-26)31(42)38(8)9)32(2,3)23(36)10-11-24(37)35(34,7)30(28)41/h21-30,40-41,43H,10-20H2,1-9H3
InChIKeyCGIKHHJBBGVYKJ-UHFFFAOYSA-N
MW646.91 g/mol
LogP4.66
Rot. Bonds4

About 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

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 (PubChem CID 77429253) has the molecular formula C37H62N2O7 and a molecular weight of 646.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID77429253
Molecular FormulaC37H62N2O7
Molecular Weight646.91 g/mol
Exact Mass646.46
IUPAC Name2-[[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
SMILESCC1CC(C(O)C(C)(C)O)OC2C1C1(C)CCC34CC35CCC(OC3CN(C(=O)N(C)C)CCO3)C(C)(C)C5CCC4C1(C)C2O
InChIInChI=1S/C37H62N2O7/c1-21-18-22(29(40)33(4,5)43)45-28-27(21)34(6)14-15-37-20-36(37)13-12-25(46-26-19-39(16-17-44-26)31(42)38(8)9)32(2,3)23(36)10-11-24(37)35(34,7)30(28)41/h21-30,40-41,43H,10-20H2,1-9H3
InChIKeyCGIKHHJBBGVYKJ-UHFFFAOYSA-N
XLogP4.66
TPSA111.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.91
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(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
(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
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
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
[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,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
2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]oxy]morpholin-4-yl]-2-methylpropanoic acid
CID 89436118
(1S)-1-[(5R,6R,11R,12S,18S)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)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 144551542
(3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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]pyrrolidin-2-one
CID 71456032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(C(O)C(C)(C)O)OC2C1C1(C)CCC34CC35CCC(OC3CN(C(=O)N(C)C)CCO3)C(C)(C)C5CCC4C1(C)C2O.
What is the InChIKey of 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?
The InChIKey is CGIKHHJBBGVYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N2O7/c1-21-18-22(29(40)33(4,5)43)45-28-27(21)34(6)14-15-37-20-36(37)13-12-25(46-26-19-39(16-17-44-26)31(42)38(8)9)32(2,3)23(36)10-11-24(37)35(34,7)30(28)41/h21-30,40-41,43H,10-20H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 646.91 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77429253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).