(1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol

C38H64N2O5 — CID 144551558

IUPAC(1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol
SMILESCC(C)N1CC(N2CCOC(O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)C7CCC([C@H](O)C(C)(C)O)OC7CC4C6CCC5C3(C)C)C2)C1
InChIInChI=1S/C38H64N2O5/c1-23(2)40-19-24(20-40)39-16-17-43-32(21-39)45-31-12-13-38-22-37(38)15-14-36(7)26-8-10-28(33(41)35(5,6)42)44-29(26)18-27(36)25(37)9-11-30(38)34(31,3)4/h23-33,41-42H,8-22H2,1-7H3/t25?,26?,27?,28?,29?,30?,31-,32?,33-,36+,37-,38+/m0/s1
InChIKeyHTOWFLRHAOSMEO-PKTSHYKPSA-N
MW628.94 g/mol
LogP5.46
Rot. Bonds6

About (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol

(1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol (PubChem CID 144551558) has the molecular formula C38H64N2O5 and a molecular weight of 628.94 g/mol. Its IUPAC name is (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol.

Molecular Properties

Compound Name(1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol
PubChem CID144551558
Molecular FormulaC38H64N2O5
Molecular Weight628.94 g/mol
Exact Mass628.48
IUPAC Name(1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol
SMILESCC(C)N1CC(N2CCOC(O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)C7CCC([C@H](O)C(C)(C)O)OC7CC4C6CCC5C3(C)C)C2)C1
InChIInChI=1S/C38H64N2O5/c1-23(2)40-19-24(20-40)39-16-17-43-32(21-39)45-31-12-13-38-22-37(38)15-14-36(7)26-8-10-28(33(41)35(5,6)42)44-29(26)18-27(36)25(37)9-11-30(38)34(31,3)4/h23-33,41-42H,8-22H2,1-7H3/t25?,26?,27?,28?,29?,30?,31-,32?,33-,36+,37-,38+/m0/s1
InChIKeyHTOWFLRHAOSMEO-PKTSHYKPSA-N
XLogP5.46
TPSA74.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol 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

(1S)-1-amino-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;ethane;methanol
CID 144551224
1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane
CID 144550721
1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 144550573
[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550629
2-[2-[[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]acetic acid
CID 144550697
[(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550618
1-ethoxy-1-[(1S,18S)-18-[4-[[1-(2-methoxyethyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol;molecular hydrogen
CID 144550751
[(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
CID 144551056
1-ethoxy-2-methyl-1-[(22S)-4,17,17,22-tetramethyl-18-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;methanol
CID 144550523
(1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 89436022
8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 123266083
[(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
CID 144551059

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol?
The IUPAC name of (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol (CID 144551558) is (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol.
What is the SMILES notation for (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol?
The canonical SMILES for (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol is CC(C)N1CC(N2CCOC(O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)C7CCC([C@H](O)C(C)(C)O)OC7CC4C6CCC5C3(C)C)C2)C1.
What is the InChIKey of (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol?
The InChIKey is HTOWFLRHAOSMEO-PKTSHYKPSA-N. The full InChI is InChI=1S/C38H64N2O5/c1-23(2)40-19-24(20-40)39-16-17-43-32(21-39)45-31-12-13-38-22-37(38)15-14-36(7)26-8-10-28(33(41)35(5,6)42)44-29(26)18-27(36)25(37)9-11-30(38)34(31,3)4/h23-33,41-42H,8-22H2,1-7H3/t25?,26?,27?,28?,29?,30?,31-,32?,33-,36+,37-,38+/m0/s1.
What are the key properties of (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol?
(1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol has a molecular weight of 628.94 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol is sourced from PubChem (CID 144551558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).