(10R,11R,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-11-(hydroxymethyl)-13-(4-prop-2-enylphenoxy)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione
PubChem CID: 155556882
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| Compound Synonyms | CHEMBL4556742 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10R,11R,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-11-(hydroxymethyl)-13-(4-prop-2-enylphenoxy)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C29H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADJRAJPCTMAMSP-LVKSHERESA-N |
| Fcsp3 | 0.2413793103448276 |
| Logs | -3.214 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.67 |
| Compound Name | (10R,11R,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-11-(hydroxymethyl)-13-(4-prop-2-enylphenoxy)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 598.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.992148041860469 |
| Inchi | InChI=1S/C29H26O14/c1-2-3-11-4-6-12(7-5-11)40-29-24(37)26-25(17(10-30)41-29)42-27(38)13-8-15(31)20(33)22(35)18(13)19-14(28(39)43-26)9-16(32)21(34)23(19)36/h2,4-9,17,24-26,29-37H,1,3,10H2/t17-,24-,25-,26-,29-/m1/s1 |
| Smiles | C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]3[C@@H]([C@H](O2)CO)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients