(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol

C114H189N3O21 — CID 160623217

IUPAC(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol
SMILESCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.CO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](OC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C6COC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C39H65NO7.C38H63NO7.C37H61NO7/c1-23-18-25(32(42-8)35(4,5)41)46-31-30(23)36(6)14-15-39-22-38(39)13-12-28(47-29-19-40(16-17-45-29)24-20-44-21-24)34(2,3)26(38)10-11-27(39)37(36,7)33(31)43-9;1-22-17-24(32(42-8)34(4,5)41)45-30-29(22)35(6)13-14-38-21-37(38)12-11-27(46-28-18-39(15-16-44-28)23-19-43-20-23)33(2,3)25(37)9-10-26(38)36(35,7)31(30)40;1-21-16-23(30(39)33(4,5)41)44-29-28(21)34(6)12-13-37-20-36(37)11-10-26(45-27-17-38(14-15-43-27)22-18-42-19-22)32(2,3)24(36)8-9-25(37)35(34,7)31(29)40/h23-33,41H,10-22H2,1-9H3;22-32,40-41H,9-21H2,1-8H3;21-31,39-41H,8-20H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,33+,36-,37-,38-,39+;22-,24-,25+,26+,27+,28+,29+,30+,31+,32+,35-,36-,37-,38+;21-,23-,24+,25+,26+,27+,28+,29+,30+,31+,34-,35-,36-,37+/m111/s1
InChIKeyRGYSYWGIYFKXLG-CUTJPCMJSA-N
MW1937.77 g/mol
LogP15.08
Rot. Bonds18

About (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol (PubChem CID 160623217) has the molecular formula C114H189N3O21 and a molecular weight of 1937.77 g/mol. Its IUPAC name is (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol.

Molecular Properties

Compound Name(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol
PubChem CID160623217
Molecular FormulaC114H189N3O21
Molecular Weight1937.77 g/mol
Exact Mass1936.38
IUPAC Name(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol
SMILESCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.CO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](OC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C6COC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIInChI=1S/C39H65NO7.C38H63NO7.C37H61NO7/c1-23-18-25(32(42-8)35(4,5)41)46-31-30(23)36(6)14-15-39-22-38(39)13-12-28(47-29-19-40(16-17-45-29)24-20-44-21-24)34(2,3)26(38)10-11-27(39)37(36,7)33(31)43-9;1-22-17-24(32(42-8)34(4,5)41)45-30-29(22)35(6)13-14-38-21-37(38)12-11-27(46-28-18-39(15-16-44-28)23-19-43-20-23)33(2,3)25(37)9-10-26(38)36(35,7)31(30)40;1-21-16-23(30(39)33(4,5)41)44-29-28(21)34(6)12-13-37-20-36(37)11-10-26(45-27-17-38(14-15-43-27)22-18-42-19-22)32(2,3)24(36)8-9-25(37)35(34,7)31(29)40/h23-33,41H,10-22H2,1-9H3;22-32,40-41H,9-21H2,1-8H3;21-31,39-41H,8-20H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,33+,36-,37-,38-,39+;22-,24-,25+,26+,27+,28+,29+,30+,31+,32+,35-,36-,37-,38+;21-,23-,24+,25+,26+,27+,28+,29+,30+,31+,34-,35-,36-,37+/m111/s1
InChIKeyRGYSYWGIYFKXLG-CUTJPCMJSA-N
XLogP15.08
TPSA269.55 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001937.77
LogP ≤ 515.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol with MolForge

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Related Compounds

(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol
CID 58469049
(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
CID 123787800
[(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
8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-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-11-ol
CID 123799118
[2-hydroxy-1-[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]-2-methylpropyl] oxane-4-carboxylate
CID 77429185
(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 58469828
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(3-methyloxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71287601
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
(3S)-3-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-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]pyrrolidin-2-one
CID 71456032
ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-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-11-yl]oxy]acetate
CID 58469345
[(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)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(1,3-dihydroxypropan-2-yl)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-methylpropane-1,2-diol
CID 58469773

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol?
The IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol (CID 160623217) is (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol.
What is the SMILES notation for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol?
The canonical SMILES for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol is CO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.CO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](OC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C6COC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.
What is the InChIKey of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol?
The InChIKey is RGYSYWGIYFKXLG-CUTJPCMJSA-N. The full InChI is InChI=1S/C39H65NO7.C38H63NO7.C37H61NO7/c1-23-18-25(32(42-8)35(4,5)41)46-31-30(23)36(6)14-15-39-22-38(39)13-12-28(47-29-19-40(16-17-45-29)24-20-44-21-24)34(2,3)26(38)10-11-27(39)37(36,7)33(31)43-9;1-22-17-24(32(42-8)34(4,5)41)45-30-29(22)35(6)13-14-38-21-37(38)12-11-27(46-28-18-39(15-16-44-28)23-19-43-20-23)33(2,3)25(37)9-10-26(38)36(35,7)31(30)40;1-21-16-23(30(39)33(4,5)41)44-29-28(21)34(6)12-13-37-20-36(37)11-10-26(45-27-17-38(14-15-43-27)22-18-42-19-22)32(2,3)24(36)8-9-25(37)35(34,7)31(29)40/h23-33,41H,10-22H2,1-9H3;22-32,40-41H,9-21H2,1-8H3;21-31,39-41H,8-20H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,33+,36-,37-,38-,39+;22-,24-,25+,26+,27+,28+,29+,30+,31+,32+,35-,36-,37-,38+;21-,23-,24+,25+,26+,27+,28+,29+,30+,31+,34-,35-,36-,37+/m111/s1.
What are the key properties of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol?
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol has a molecular weight of 1937.77 g/mol, XLogP of 15.08, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-2-hydroxy-1-methoxy-2-methylpropyl]-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-11-ol;(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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-methylpropane-1,2-diol;(1S)-1-methoxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-methoxy-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-methylpropan-2-ol is sourced from PubChem (CID 160623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).