(4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one

C38H60N2O7 — CID 71287439

IUPAC(4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1C[C@H]([C@@H]2NC(=O)OC2(C)C)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(OC3CN(C6COC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C38H60N2O7/c1-21-16-23(30-34(4,5)47-32(42)39-30)45-29-28(21)35(6)12-13-38-20-37(38)11-10-26(46-27-17-40(14-15-44-27)22-18-43-19-22)33(2,3)24(37)8-9-25(38)36(35,7)31(29)41/h21-31,41H,8-20H2,1-7H3,(H,39,42)/t21-,23-,24+,25+,26?,27?,28+,29+,30+,31+,35-,36-,37-,38+/m1/s1
InChIKeyWOBJPYLOXMERFE-QUIXKVDASA-N
MW656.90 g/mol
LogP5.13
Rot. Bonds4

About (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one

(4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 71287439) has the molecular formula C38H60N2O7 and a molecular weight of 656.90 g/mol. Its IUPAC name is (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID71287439
Molecular FormulaC38H60N2O7
Molecular Weight656.90 g/mol
Exact Mass656.44
IUPAC Name(4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1C[C@H]([C@@H]2NC(=O)OC2(C)C)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(OC3CN(C6COC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C38H60N2O7/c1-21-16-23(30-34(4,5)47-32(42)39-30)45-29-28(21)35(6)12-13-38-20-37(38)11-10-26(46-27-17-40(14-15-44-27)22-18-43-19-22)33(2,3)24(37)8-9-25(38)36(35,7)31(29)41/h21-31,41H,8-20H2,1-7H3,(H,39,42)/t21-,23-,24+,25+,26?,27?,28+,29+,30+,31+,35-,36-,37-,38+/m1/s1
InChIKeyWOBJPYLOXMERFE-QUIXKVDASA-N
XLogP5.13
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 71287439) is (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one is C[C@@H]1C[C@H]([C@@H]2NC(=O)OC2(C)C)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(OC3CN(C6COC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.
What is the InChIKey of (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is WOBJPYLOXMERFE-QUIXKVDASA-N. The full InChI is InChI=1S/C38H60N2O7/c1-21-16-23(30-34(4,5)47-32(42)39-30)45-29-28(21)35(6)12-13-38-20-37(38)11-10-26(46-27-17-40(14-15-44-27)22-18-43-19-22)33(2,3)24(37)8-9-25(38)36(35,7)31(29)41/h21-31,41H,8-20H2,1-7H3,(H,39,42)/t21-,23-,24+,25+,26?,27?,28+,29+,30+,31+,35-,36-,37-,38+/m1/s1.
What are the key properties of (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 656.90 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71287439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).