2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one

C36H60N2O4 — CID 144551745

IUPAC2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one
SMILESCNC[C@H]1CC(C)C2[C@@H](CC3[C@@H]4CCC5C(C)(C)[C@@H](OC6CN(C(=O)C(C)C)CCO6)CC[C@@]56C(C)[C@@]46CC[C@]23C)O1
InChIInChI=1S/C36H60N2O4/c1-21(2)32(39)38-15-16-40-30(20-38)42-29-11-12-36-23(4)35(36)14-13-34(7)26(25(35)9-10-28(36)33(29,5)6)18-27-31(34)22(3)17-24(41-27)19-37-8/h21-31,37H,9-20H2,1-8H3/t22?,23?,24-,25+,26?,27-,28?,29+,30?,31?,34+,35+,36-/m1/s1
InChIKeyCMBXQHYSVSFBMQ-QCSAHKAWSA-N
MW584.89 g/mol
LogP6.13
Rot. Bonds5

About 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one

2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one (PubChem CID 144551745) has the molecular formula C36H60N2O4 and a molecular weight of 584.89 g/mol. Its IUPAC name is 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one
PubChem CID144551745
Molecular FormulaC36H60N2O4
Molecular Weight584.89 g/mol
Exact Mass584.46
IUPAC Name2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one
SMILESCNC[C@H]1CC(C)C2[C@@H](CC3[C@@H]4CCC5C(C)(C)[C@@H](OC6CN(C(=O)C(C)C)CCO6)CC[C@@]56C(C)[C@@]46CC[C@]23C)O1
InChIInChI=1S/C36H60N2O4/c1-21(2)32(39)38-15-16-40-30(20-38)42-29-11-12-36-23(4)35(36)14-13-34(7)26(25(35)9-10-28(36)33(29,5)6)18-27-31(34)22(3)17-24(41-27)19-37-8/h21-31,37H,9-20H2,1-8H3/t22?,23?,24-,25+,26?,27-,28?,29+,30?,31?,34+,35+,36-/m1/s1
InChIKeyCMBXQHYSVSFBMQ-QCSAHKAWSA-N
XLogP6.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one (CID 144551745) is 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one is CNC[C@H]1CC(C)C2[C@@H](CC3[C@@H]4CCC5C(C)(C)[C@@H](OC6CN(C(=O)C(C)C)CCO6)CC[C@@]56C(C)[C@@]46CC[C@]23C)O1.
What is the InChIKey of 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one?
The InChIKey is CMBXQHYSVSFBMQ-QCSAHKAWSA-N. The full InChI is InChI=1S/C36H60N2O4/c1-21(2)32(39)38-15-16-40-30(20-38)42-29-11-12-36-23(4)35(36)14-13-34(7)26(25(35)9-10-28(36)33(29,5)6)18-27-31(34)22(3)17-24(41-27)19-37-8/h21-31,37H,9-20H2,1-8H3/t22?,23?,24-,25+,26?,27-,28?,29+,30?,31?,34+,35+,36-/m1/s1.
What are the key properties of 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one?
2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one has a molecular weight of 584.89 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 144551745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).