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

C38H61NO10 — CID 123560972

IUPAC2-[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
SMILESCC(=O)OC(C1CCC2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C(CO)C(=O)O)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C38H61NO10/c1-21(41)47-31(34(4,5)45)24-9-8-22-29(48-24)30(42)36(7)26-11-10-25-33(2,3)27(12-13-37(25)20-38(26,37)15-14-35(22,36)6)49-28-18-39(16-17-46-28)23(19-40)32(43)44/h22-31,40,42,45H,8-20H2,1-7H3,(H,43,44)
InChIKeyHWLVVJFSHISBBA-UHFFFAOYSA-N
MW691.90 g/mol
LogP3.75
Rot. Bonds8

About 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

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 (PubChem CID 123560972) has the molecular formula C38H61NO10 and a molecular weight of 691.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123560972
Molecular FormulaC38H61NO10
Molecular Weight691.90 g/mol
Exact Mass691.43
IUPAC Name2-[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
SMILESCC(=O)OC(C1CCC2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C(CO)C(=O)O)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C38H61NO10/c1-21(41)47-31(34(4,5)45)24-9-8-22-29(48-24)30(42)36(7)26-11-10-25-33(2,3)27(12-13-37(25)20-38(26,37)15-14-35(22,36)6)49-28-18-39(16-17-46-28)23(19-40)32(43)44/h22-31,40,42,45H,8-20H2,1-7H3,(H,43,44)
InChIKeyHWLVVJFSHISBBA-UHFFFAOYSA-N
XLogP3.75
TPSA155.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.90
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 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

2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-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 144551117
(2S)-2-[(2S)-2-[[(1S,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]propanoic acid
CID 123957720
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
2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid
CID 144551384
[(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)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)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 58469148
[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
[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-(4-cyclopropylmorpholin-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 58469533
[(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 71289464
[(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)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 58468751
[1-[18-[4-(2-fluoroethyl)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 76796210
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-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-methylpropyl] acetate
CID 71287474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC(C1CCC2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C(CO)C(=O)O)CCO5)CCC45CC35CCC21C)C(C)(C)O.
What is the InChIKey of 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?
The InChIKey is HWLVVJFSHISBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61NO10/c1-21(41)47-31(34(4,5)45)24-9-8-22-29(48-24)30(42)36(7)26-11-10-25-33(2,3)27(12-13-37(25)20-38(26,37)15-14-35(22,36)6)49-28-18-39(16-17-46-28)23(19-40)32(43)44/h22-31,40,42,45H,8-20H2,1-7H3,(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 691.90 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123560972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).