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Swinholide A

PubChem CID: 10964334

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Compound Synonyms swinholide a, (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione, DTXSID00893515, (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis((2S,3S,4S)-3-hydroxy-6-((2S,4R,6S)-4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl)-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo(39.3.1.119,23)hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione, (5E,7E)-3,13,15-trihydroxy-11-(3-hydroxy-6-((2R,4S,6R)-4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl)-17-methoxy-6,12,16-trimethyl-10,23-dioxabicyclo(17.3.1)tricosa-5,7,21-trien-9-one, (5E,7E)-3,13,15-trihydroxy-11-(3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl)-17-methoxy-6,12,16-trimethyl-10,23-dioxabicyclo(17.3.1)tricosa-5,7,21-trien-9-one, (5E,7E)-3,13,15-trihydroxy-11-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17-methoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one, (5E,7E)-3,13,15-trihydroxy-11-[3-hydroxy-6-[(2R,4S,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17-methoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one, (5E,7E,27E,29E)-3,13,15,25,35,37-hexahydroxy-11,33-bis(3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl)-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo(39.3.1.119,23)hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione, (5E,7E,27E,29E)-3,13,15,25,35,37-hexahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione, SCHEMBL38266, CHEMBL510133, DTXCID001323536, 95927-67-6, HY-111009, CS-0033958, Swinholide A from Theonella swinhoei, >=80% (HPLC)
Topological Polar Surface Area 288.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 98.0
Isotope Atom Count 0.0
Molecular Complexity 2320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
Prediction Hob 0.0
Xlogp 10.5
Molecular Formula C78H132O20
Prediction Swissadme 0.0
Inchi Key RJVBVECTCMRNFG-ANKJNSLFSA-N
Fcsp3 0.8205128205128205
Logs -5.519
Rotatable Bond Count 16.0
Logd 4.443
Compound Name Swinholide A
Prediction Hob Swissadme 0.0
Exact Mass 1388.93
Formal Charge 0.0
Monoisotopic Mass 1388.93
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 1389.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 4.0
Esol -14.035242799999995
Inchi InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1
Smiles C[C@@H]1O[C@H](C[C@@H](C1)OC)CC[C@@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C=C/C(=C/C[C@@H](C[C@H]3O[C@H](C[C@@H]([C@H]([C@H](C[C@H]([C@@H]([C@H](OC(=O)/C=C/C(=C/C[C@@H](C[C@H]4O[C@H](C[C@@H]([C@H]([C@H](C[C@H]([C@@H]2C)O)O)C)OC)CC=C4)O)/C)[C@H]([C@@H](O)[C@H](CC[C@@H]5O[C@H](C[C@H](C5)OC)C)C)C)C)O)O)C)OC)CC=C3)O)/C)C)C
Nring 5.0
Defined Bond Stereocenter Count 4.0

  • 1. Outgoing r'ship FOUND_IN to/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients
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