[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium

C152H262I3N8O52V — CID 158563175

IUPAC[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium
SMILESC.C.C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C(=O)OC(C)(C)C)C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.I[V](I)I
InChIInChI=1S/C39H64N2O14.C38H66N2O13.C38H64N2O13.C34H56N2O12.3CH4.3HI.V/c1-16-27-39(13)31(41(36(48)55-39)35(47)54-37(9,10)11)21(4)28(44)19(2)18-38(12,53-25(8)43)32(22(5)29(45)23(6)33(46)51-27)52-34-30(50-24(7)42)26(40(14)15)17-20(3)49-34;2*1-16-27-38(13,47)31(39-35(46)53-36(9,10)11)21(4)28(43)19(2)18-37(12,52-25(8)42)32(22(5)29(44)23(6)33(45)50-27)51-34-30(49-24(7)41)26(40(14)15)17-20(3)48-34;1-13-24-34(10)28(35-32(42)48-34)18(4)25(39)16(2)15-33(9,47-22(8)38)29(19(5)26(40)20(6)30(41)45-24)46-31-27(44-21(7)37)23(36(11)12)14-17(3)43-31;;;;;;;/h19-23,26-27,29-32,34,45H,16-18H2,1-15H3;19-23,26-27,29-32,34,44,47H,16-18H2,1-15H3,(H,39,46);19-23,26-27,30-32,34,47H,16-18H2,1-15H3,(H,39,46);16-20,23-24,26-29,31,40H,13-15H2,1-12H3,(H,35,42);3*1H4;3*1H;/q;;;;;;;;;;+3/p-3/t19-,20-,21+,22+,23-,26+,27-,29+,30-,31-,32-,34+,38-,39-;19-,20-,21+,22+,23-,26+,27-,29+,30-,31-,32-,34+,37-,38-;19-,20-,21+,22+,23-,26+,27-,30-,31-,32-,34+,37-,38-;16-,17-,18+,19+,20-,23+,24-,26+,27-,28-,29-,31+,33-,34-;;;;;;;/m1111......./s1
InChIKeyHRDIPKHWFGBSJV-KMRTVUBWSA-K
MW3465.43 g/mol
LogP19.00
Rot. Bonds26

About [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium (PubChem CID 158563175) has the molecular formula C152H262I3N8O52V and a molecular weight of 3465.43 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium
PubChem CID158563175
Molecular FormulaC152H262I3N8O52V
Molecular Weight3465.43 g/mol
Exact Mass3463.47
IUPAC Name[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium
SMILESC.C.C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C(=O)OC(C)(C)C)C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.I[V](I)I
InChIInChI=1S/C39H64N2O14.C38H66N2O13.C38H64N2O13.C34H56N2O12.3CH4.3HI.V/c1-16-27-39(13)31(41(36(48)55-39)35(47)54-37(9,10)11)21(4)28(44)19(2)18-38(12,53-25(8)43)32(22(5)29(45)23(6)33(46)51-27)52-34-30(50-24(7)42)26(40(14)15)17-20(3)49-34;2*1-16-27-38(13,47)31(39-35(46)53-36(9,10)11)21(4)28(43)19(2)18-37(12,52-25(8)42)32(22(5)29(44)23(6)33(45)50-27)51-34-30(49-24(7)41)26(40(14)15)17-20(3)48-34;1-13-24-34(10)28(35-32(42)48-34)18(4)25(39)16(2)15-33(9,47-22(8)38)29(19(5)26(40)20(6)30(41)45-24)46-31-27(44-21(7)37)23(36(11)12)14-17(3)43-31;;;;;;;/h19-23,26-27,29-32,34,45H,16-18H2,1-15H3;19-23,26-27,29-32,34,44,47H,16-18H2,1-15H3,(H,39,46);19-23,26-27,30-32,34,47H,16-18H2,1-15H3,(H,39,46);16-20,23-24,26-29,31,40H,13-15H2,1-12H3,(H,35,42);3*1H4;3*1H;/q;;;;;;;;;;+3/p-3/t19-,20-,21+,22+,23-,26+,27-,29+,30-,31-,32-,34+,38-,39-;19-,20-,21+,22+,23-,26+,27-,29+,30-,31-,32-,34+,37-,38-;19-,20-,21+,22+,23-,26+,27-,30-,31-,32-,34+,37-,38-;16-,17-,18+,19+,20-,23+,24-,26+,27-,28-,29-,31+,33-,34-;;;;;;;/m1111......./s1
InChIKeyHRDIPKHWFGBSJV-KMRTVUBWSA-K
XLogP19.00
TPSA759.73 Ų
H-Bond Donors8
H-Bond Acceptors56
Rotatable Bonds26
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003465.43
LogP ≤ 519.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1056

Analyze [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methane
CID 158743820
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-(3-pyridin-3-ylprop-2-enylcarbamoyloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 90725604
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-acetyl-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 163584716
[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-carbamoyloxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 59651533
[(2S,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 134990487
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate
CID 23267584
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
CID 56961958
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[2,2-dimethylpropyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[2,2-dimethylpropyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2,2-dimethylpropyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[2,2-dimethylpropyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 160851951
[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-[4-(1-methylpyrazol-3-yl)phenyl]prop-2-enyl]carbamate
CID 22770988
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-(3-quinolin-3-ylpropoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 11400289
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58681063

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium?
The IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium (CID 158563175) is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium.
What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium?
The canonical SMILES for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium is C.C.C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C(=O)OC(C)(C)C)C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.I[V](I)I.
What is the InChIKey of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium?
The InChIKey is HRDIPKHWFGBSJV-KMRTVUBWSA-K. The full InChI is InChI=1S/C39H64N2O14.C38H66N2O13.C38H64N2O13.C34H56N2O12.3CH4.3HI.V/c1-16-27-39(13)31(41(36(48)55-39)35(47)54-37(9,10)11)21(4)28(44)19(2)18-38(12,53-25(8)43)32(22(5)29(45)23(6)33(46)51-27)52-34-30(50-24(7)42)26(40(14)15)17-20(3)49-34;2*1-16-27-38(13,47)31(39-35(46)53-36(9,10)11)21(4)28(43)19(2)18-37(12,52-25(8)42)32(22(5)29(44)23(6)33(45)50-27)51-34-30(49-24(7)41)26(40(14)15)17-20(3)48-34;1-13-24-34(10)28(35-32(42)48-34)18(4)25(39)16(2)15-33(9,47-22(8)38)29(19(5)26(40)20(6)30(41)45-24)46-31-27(44-21(7)37)23(36(11)12)14-17(3)43-31;;;;;;;/h19-23,26-27,29-32,34,45H,16-18H2,1-15H3;19-23,26-27,29-32,34,44,47H,16-18H2,1-15H3,(H,39,46);19-23,26-27,30-32,34,47H,16-18H2,1-15H3,(H,39,46);16-20,23-24,26-29,31,40H,13-15H2,1-12H3,(H,35,42);3*1H4;3*1H;/q;;;;;;;;;;+3/p-3/t19-,20-,21+,22+,23-,26+,27-,29+,30-,31-,32-,34+,38-,39-;19-,20-,21+,22+,23-,26+,27-,29+,30-,31-,32-,34+,37-,38-;19-,20-,21+,22+,23-,26+,27-,30-,31-,32-,34+,37-,38-;16-,17-,18+,19+,20-,23+,24-,26+,27-,28-,29-,31+,33-,34-;;;;;;;/m1111......./s1.
What are the key properties of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium?
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium has a molecular weight of 3465.43 g/mol, XLogP of 19.00, 26 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-4,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-acetyloxy-14-ethyl-13-hydroxy-3,5,7,9,11,13-hexamethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate;tert-butyl (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-acetyloxy-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-15-carboxylate;methane;triiodovanadium is sourced from PubChem (CID 158563175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).