[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-12,17-dibenzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-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-2-yl]methyl benzoate
PubChem CID: 127039695
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| Compound Synonyms | CHEMBL3739766 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-12,17-dibenzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-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-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C51H58O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQUWLMFCQACMRF-HYBOFBTJSA-N |
| Fcsp3 | 0.5490196078431373 |
| Logs | -3.305 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.917 |
| Compound Name | [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-12,17-dibenzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-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-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 894.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 894.383 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 895.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.915891276923082 |
| Inchi | InChI=1S/C51H58O14/c1-28(2)47-25-34(26-59-43(54)31-16-8-5-9-17-31)50-38-41(47)63-51(64-47,65-50)36(53)23-15-14-22-35(60-44(55)32-18-10-6-11-19-32)24-29(3)37-30(4)40(61-45(56)33-20-12-7-13-21-33)49(58,39(37)50)46(57)48(27-52)42(38)62-48/h5-13,16-21,29-30,34-42,46,52-53,57-58H,1,14-15,22-27H2,2-4H3/t29-,30+,34+,35+,36-,37+,38-,39-,40+,41-,42+,46-,47-,48+,49-,50-,51?/m1/s1 |
| Smiles | C[C@@H]1C[C@H](CCCC[C@H](C23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O)OC(=O)C1=CC=CC=C1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients