[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
PubChem CID: 129907238
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| Compound Synonyms | 12beta-acetoxyhuratoxin, Q27138881, [dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-oxo-[(1E,3E)-trideca-1,3-dienyl][?]yl] acetate |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C36H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADIURPPZKNTYEV-PGLHEYDMSA-N |
| Fcsp3 | 0.7222222222222222 |
| Rotatable Bond Count | 14.0 |
| Compound Name | [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 642.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 642.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.259173200000002 |
| Inchi | InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25-,26+,28-,29+,30-,31-,32+,33?,34-,35+,36+/m1/s1 |
| Smiles | CCCCCCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients