2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid

C39H64N2O9S — CID 123962169

IUPAC2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid
SMILESCC(C)CC(=O)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(CN(CC(=O)O)S(C)(=O)=O)OC6C(O)C3(C)C5CCC4C2(C)C)C1
InChIInChI=1S/C39H64N2O9S/c1-23(2)17-29(42)40-15-16-48-31(21-40)50-28-11-12-38-22-39(38)14-13-36(6)32-24(3)18-25(19-41(20-30(43)44)51(8,46)47)49-33(32)34(45)37(36,7)27(39)10-9-26(38)35(28,4)5/h23-28,31-34,45H,9-22H2,1-8H3,(H,43,44)
InChIKeyORIQEWPJIWEQAP-UHFFFAOYSA-N
MW737.01 g/mol
LogP4.76
Rot. Bonds9

About 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid

2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid (PubChem CID 123962169) has the molecular formula C39H64N2O9S and a molecular weight of 737.01 g/mol. Its IUPAC name is 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid
PubChem CID123962169
Molecular FormulaC39H64N2O9S
Molecular Weight737.01 g/mol
Exact Mass736.43
IUPAC Name2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid
SMILESCC(C)CC(=O)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(CN(CC(=O)O)S(C)(=O)=O)OC6C(O)C3(C)C5CCC4C2(C)C)C1
InChIInChI=1S/C39H64N2O9S/c1-23(2)17-29(42)40-15-16-48-31(21-40)50-28-11-12-38-22-39(38)14-13-36(6)32-24(3)18-25(19-41(20-30(43)44)51(8,46)47)49-33(32)34(45)37(36,7)27(39)10-9-26(38)35(28,4)5/h23-28,31-34,45H,9-22H2,1-8H3,(H,43,44)
InChIKeyORIQEWPJIWEQAP-UHFFFAOYSA-N
XLogP4.76
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.01
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid with MolForge

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Related Compounds

2-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-18-[4-(2-cyclopropylacetyl)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]acetic acid
CID 71287459
1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide
CID 58469716
1,1,1-trifluoro-N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide
CID 89435993
2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-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]ethanone
CID 71287455
2-cyclopropyl-1-[(2S)-2-[[(4R,5R,6R,8R,10S,11R,12S,13R,18S,21R)-11-hydroxy-8-(hydroxymethyl)-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]ethanone
CID 89435988
[1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)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 76795696
N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl]-N-(2-oxoethyl)acetamide
CID 88894908
2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid
CID 76795588
1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-2-methylpropan-1-one
CID 58469047
2-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(2-cyclopropylacetyl)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]acetonitrile
CID 163889263
[(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate
CID 123799095
2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methylamino]acetaldehyde
CID 88894893

Frequently Asked Questions

What is the IUPAC name of 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid?
The IUPAC name of 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid (CID 123962169) is 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid is CC(C)CC(=O)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(CN(CC(=O)O)S(C)(=O)=O)OC6C(O)C3(C)C5CCC4C2(C)C)C1.
What is the InChIKey of 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid?
The InChIKey is ORIQEWPJIWEQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N2O9S/c1-23(2)17-29(42)40-15-16-48-31(21-40)50-28-11-12-38-22-39(38)14-13-36(6)32-24(3)18-25(19-41(20-30(43)44)51(8,46)47)49-33(32)34(45)37(36,7)27(39)10-9-26(38)35(28,4)5/h23-28,31-34,45H,9-22H2,1-8H3,(H,43,44).
What are the key properties of 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid?
2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid has a molecular weight of 737.01 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl-methylsulfonylamino]acetic acid is sourced from PubChem (CID 123962169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).