Kansuiphorin A
PubChem CID: 44576011
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| Compound Synonyms | Kansuiphorin A, CHEBI:66138, 13-Hydroxyingenol-3-(2,3-dimethylbutanoate)-13-dodecanoate-20-hexadecanoate, [(1aR,2S,5R,5aS,6S,8aS,9R,10aS)-6-[(2,3-dimethylbutanoyl)oxy]-10a-(dodecanoyloxy)-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-4-yl]methyl hexadecanoate, Hexadecanoic acid,(6-(2,3-dimethyl-1-oxobutoxy)- 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9- tetramethyl-11-oxo-10a-((1-oxododecyl)oxy)-1H-2,8a- methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester, ((1aR,2S,5R,5aS,6S,8aS,9R,10aS)-6-((2,3-dimethylbutanoyl)oxy)-10a-(dodecanoyloxy)-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta(a)cyclopropa(e)(10)annulen-4-yl)methyl hexadecanoate, ((1S,4S,5S,6R,9S,10R,12S,14R)-4-(2,3-dimethylbutanoyloxy)-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo(7.5.1.01,5.010,12)pentadeca-2,7-dienyl)methyl hexadecanoate, [(1S,4S,5S,6R,9S,10R,12S,14R)-4-(2,3-dimethylbutanoyloxy)-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl hexadecanoate, CHEMBL450760, Hexadecanoic acid, (6-(2,3-dimethyl-1-oxobutoxy)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-10a-((1-oxododecyl)oxy)-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester, Q27134660, 13-Hydroxyingenol-3-(2,3-dimethylbutanoic acid)-13-dodecanoic acid-20-hexadecanoic acid, Hexadecanoate,(6-(2,3-dimethyl-1-oxobutoxy)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-10a-((1-oxododecyl)oxy)-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester, Hexadecanoic acid,(6-(2,3-dimethyl-1-oxobutoxy)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-10a-((1-oxododecyl)oxy)-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12S,14R)-4-(2,3-dimethylbutanoyloxy)-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.5 |
| Molecular Formula | C54H90O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILEDHBXLZDJQHK-DIUMXIAZSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -4.417 |
| Rotatable Bond Count | 33.0 |
| Logd | 6.169 |
| Compound Name | Kansuiphorin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.658 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.658 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 883.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.248290999999995 |
| Inchi | InChI=1S/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36-37H2,1-9H3/t40-,41?,43+,46-,47-,49+,52+,53+,54+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)(C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients