Kansuiphorin B
PubChem CID: 44576012
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| Compound Synonyms | Kansuiphorin B, CHEBI:66139, 6,7-Epoxy-13-hydroxyingenol-3-(2,3-dimethylbutanoate)-13-dodecanoate-20-hexadecanoate, [(1aR,2R,2aR,3aS,5R,5aS,8S,8aS,9S,9aS)-8-[(2,3-dimethylbutanoyl)oxy]-3a-(dodecanoyloxy)-8a,9-dihydroxy-3,3,5,7-tetramethyl-10-oxo-2,2a,3,3a,4,5,8a,9-octahydro-1aH-2,5a-methanocyclopenta[4,5]cyclopropa[8,9]cyclodeca[1,2-b]oxiren-9a(8H)-yl]methyl hexadecanoate, Hexadecanoic acid,(8-(2,3-dimethyl-1-oxobutoxy)- 1a,2,2a,3a,4,5,8a,9-octahydro-8a,9-dihydroxy-3,3,5,7- tetramethyl-10-oxo-3a-((1-oxododecyl)oxy)-3H-2,5a- methanocyclopenta(4,5)cyclopropa(8,9)cyclodec(1,2-b)oxiren- 9a(8H)-yl)methyl ester, ((1aR,2R,2aR,3aS,5R,5aS,8S,8aS,9S,9aS)-8-((2,3-dimethylbutanoyl)oxy)-3a-(dodecanoyloxy)-8a,9-dihydroxy-3,3,5,7-tetramethyl-10-oxo-2,2a,3,3a,4,5,8a,9-octahydro-1aH-2,5a-methanocyclopenta(4,5)cyclopropa(8,9)cyclodeca(1,2-b)oxiren-9a(8H)-yl)methyl hexadecanoate, ((1S,4R,5R,6R,7R,9S,10S,11S,13R,15R)-4-(((2S)-2,3-dimethylbutanoyl)oxy)-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo(8.5.1.0,.0,.0,)hexadec-2-en-7-yl)methyl hexadecanoic acid, ((1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-(2,3-dimethylbutanoyloxy)-13-dodecanoyloxy-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo(8.5.1.01,5.07,9.011,13)hexadec-2-en-7-yl)methyl hexadecanoate, [(1S,4R,5R,6R,7R,9S,10S,11S,13R,15R)-4-{[(2S)-2,3-dimethylbutanoyl]oxy}-13-(dodecanoyloxy)-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.0,.0,.0,]hexadec-2-en-7-yl]methyl hexadecanoic acid, [(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-(2,3-dimethylbutanoyloxy)-13-dodecanoyloxy-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-7-yl]methyl hexadecanoate, CHEMBL454542, Hexadecanoic acid,(8-(2,3-dimethyl-1-oxobutoxy)-1a,2,2a,3a,4,5,8a,9-octahydro-8a,9-dihydroxy-3,3,5,7-tetramethyl-10-oxo-3a-((1-oxododecyl)oxy)-3H-2,5a-methanocyclopenta(4,5)cyclopropa(8,9)cyclodec(1,2-b)oxiren-9a(8H)-yl)methyl ester |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-4-(2,3-dimethylbutanoyloxy)-13-dodecanoyloxy-5,6-dihydroxy-3,12,12,15-tetramethyl-16-oxo-8-oxapentacyclo[8.5.1.01,5.07,9.011,13]hexadec-2-en-7-yl]methyl hexadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 14.1 |
| Is Pains | False |
| Molecular Formula | C54H90O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQVMDPSQAAGKSN-LZYXWQDISA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 33.0 |
| Compound Name | Kansuiphorin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.653 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 898.653 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 899.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.120684799999996 |
| Inchi | InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-41(55)61-36-52-47(64-52)43-44-50(8,9)53(44,63-42(56)33-31-29-27-24-19-17-15-13-11-2)35-39(6)51(45(43)57)34-38(5)46(54(51,60)49(52)59)62-48(58)40(7)37(3)4/h34,37,39-40,43-44,46-47,49,59-60H,10-33,35-36H2,1-9H3/t39-,40?,43+,44-,46+,47-,49-,51+,52-,53+,54-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@]12[C@H](O1)[C@H]3[C@H]4[C@](C4(C)C)(C[C@H]([C@]5(C3=O)C=C([C@@H]([C@]5([C@@H]2O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients