Wikstroelide E
PubChem CID: 73347308
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| Compound Synonyms | WIKSTROELIDE E, Pimelea factor P6, Pimelea factor S6, Gnidimacrin, 3,18-dide(benzoyloxy)-28-deoxy-3-oxo-, 66107-38-8, (1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo(12.10.1.14,23.15,23.01,6.07,9.011,25)heptacosan-12-one, (1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one, 9a(2)-epi-Pimelea factor S6, CHEMBL2376812, DTXSID001098131 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTMZOVBDBJZQRD-RSRQXKISSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.805 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.889 |
| Compound Name | Wikstroelide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.574678800000003 |
| Inchi | InChI=1S/C30H44O8/c1-15(2)26-13-17(4)30-20-23(26)36-28(37-26,38-30)12-10-8-6-7-9-11-16(3)19-18(5)22(32)29(34,21(19)30)25(33)27(14-31)24(20)35-27/h16-21,23-25,31,33-34H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21-,23-,24+,25-,26-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CCCCCCC[C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H](C7=O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients