(1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C163H257N3O42 — CID 161431355

IUPAC(1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES[2H]C([2H])([2H])O[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C/C=CC=C1C.[2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\C1(C)C.[2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@]1([2H])C
InChIInChI=1S/C55H87NO14.2C54H85NO14/c1-33-18-14-13-16-24-54(8,9)39(7)38(6)49(60)50(67-12)48(59)36(4)28-34(2)43(58)32-46(35(3)29-40-21-23-44(68-27-26-57)47(30-40)66-11)69-53(63)42-19-15-17-25-56(42)52(62)51(61)55(64)37(5)20-22-41(70-55)31-45(33)65-10;2*1-32-17-13-12-14-18-33(2)45(64-9)30-41-22-20-37(6)54(63,69-41)51(60)52(61)55-24-16-15-19-42(55)53(62)68-46(35(4)28-40-21-23-44(67-26-25-56)47(29-40)65-10)31-43(57)34(3)27-36(5)48(58)50(66-11)49(59)39(8)38(32)7/h13-14,16,18,24,28,34-35,37-42,44-48,50,57,59,64H,15,17,19-23,25-27,29-32H2,1-12H3;2*12-14,17-18,27,32,34-35,37-42,44-48,50,56,58,63H,15-16,19-26,28-31H2,1-11H3/b14-13+,24-16-,33-18+,36-28+;14-12?,17-13+,33-18?,36-27-;14-12+,17-13-,33-18+,36-27+/t34-,35-,37-,38-,39?,40+,41+,42+,44-,45+,46+,47-,48-,50-,55-;2*32-,34-,35-,37-,38?,39-,40+,41+,42+,44-,45+,46+,47-,48-,50-,54-/m111/s1/i39D;9D3,32D,38D;32D,38D
InChIKeyVYAZYSNLSLFFHH-LRUICJSESA-N
MW2938.88 g/mol
LogP19.72
Rot. Bonds28

About (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 161431355) has the molecular formula C163H257N3O42 and a molecular weight of 2938.88 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name(1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID161431355
Molecular FormulaC163H257N3O42
Molecular Weight2938.88 g/mol
Exact Mass2936.86
IUPAC Name(1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES[2H]C([2H])([2H])O[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C/C=CC=C1C.[2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\C1(C)C.[2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@]1([2H])C
InChIInChI=1S/C55H87NO14.2C54H85NO14/c1-33-18-14-13-16-24-54(8,9)39(7)38(6)49(60)50(67-12)48(59)36(4)28-34(2)43(58)32-46(35(3)29-40-21-23-44(68-27-26-57)47(30-40)66-11)69-53(63)42-19-15-17-25-56(42)52(62)51(61)55(64)37(5)20-22-41(70-55)31-45(33)65-10;2*1-32-17-13-12-14-18-33(2)45(64-9)30-41-22-20-37(6)54(63,69-41)51(60)52(61)55-24-16-15-19-42(55)53(62)68-46(35(4)28-40-21-23-44(67-26-25-56)47(29-40)65-10)31-43(57)34(3)27-36(5)48(58)50(66-11)49(59)39(8)38(32)7/h13-14,16,18,24,28,34-35,37-42,44-48,50,57,59,64H,15,17,19-23,25-27,29-32H2,1-12H3;2*12-14,17-18,27,32,34-35,37-42,44-48,50,56,58,63H,15-16,19-26,28-31H2,1-11H3/b14-13+,24-16-,33-18+,36-28+;14-12?,17-13+,33-18?,36-27-;14-12+,17-13-,33-18+,36-27+/t34-,35-,37-,38-,39?,40+,41+,42+,44-,45+,46+,47-,48-,50-,55-;2*32-,34-,35-,37-,38?,39-,40+,41+,42+,44-,45+,46+,47-,48-,50-,54-/m111/s1/i39D;9D3,32D,38D;32D,38D
InChIKeyVYAZYSNLSLFFHH-LRUICJSESA-N
XLogP19.72
TPSA613.98 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds28
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002938.88
LogP ≤ 519.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Analyze (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone with MolForge

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Related Compounds

(1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 161431354
bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)cyclohexyl]propan-2-yl]-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 158697576
(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)
CID 162224046
(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 118581331
bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 158697612
(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 137146976
(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 171157428
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 46930999
(1R,9S,12S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 53486406
(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
CID 162043856
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-[2-(2-hydroxyethoxy)ethoxy]-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 10213470
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 156516957

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 161431355) is (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.
What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is [2H]C([2H])([2H])O[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C/C=CC=C1C.[2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\C1(C)C.[2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@]1([2H])C.
What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The InChIKey is VYAZYSNLSLFFHH-LRUICJSESA-N. The full InChI is InChI=1S/C55H87NO14.2C54H85NO14/c1-33-18-14-13-16-24-54(8,9)39(7)38(6)49(60)50(67-12)48(59)36(4)28-34(2)43(58)32-46(35(3)29-40-21-23-44(68-27-26-57)47(30-40)66-11)69-53(63)42-19-15-17-25-56(42)52(62)51(61)55(64)37(5)20-22-41(70-55)31-45(33)65-10;2*1-32-17-13-12-14-18-33(2)45(64-9)30-41-22-20-37(6)54(63,69-41)51(60)52(61)55-24-16-15-19-42(55)53(62)68-46(35(4)28-40-21-23-44(67-26-25-56)47(29-40)65-10)31-43(57)34(3)27-36(5)48(58)50(66-11)49(59)39(8)38(32)7/h13-14,16,18,24,28,34-35,37-42,44-48,50,57,59,64H,15,17,19-23,25-27,29-32H2,1-12H3;2*12-14,17-18,27,32,34-35,37-42,44-48,50,56,58,63H,15-16,19-26,28-31H2,1-11H3/b14-13+,24-16-,33-18+,36-28+;14-12?,17-13+,33-18?,36-27-;14-12+,17-13-,33-18+,36-27+/t34-,35-,37-,38-,39?,40+,41+,42+,44-,45+,46+,47-,48-,50-,55-;2*32-,34-,35-,37-,38?,39-,40+,41+,42+,44-,45+,46+,47-,48-,50-,54-/m111/s1/i39D;9D3,32D,38D;32D,38D.
What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
(1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 2938.88 g/mol, XLogP of 19.72, 28 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S,15R,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,23,29,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 161431355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).