[(1R,2S,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-oxo-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: 127038826
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| Compound Synonyms | CHEMBL3742162 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2S,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-oxo-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 | 5.1 |
| Molecular Formula | C37H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMLLDXBLUHWCGZ-DPFJOXNPSA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -5.21 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.22 |
| Compound Name | [(1R,2S,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-oxo-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 | 652.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 652.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.786110285106387 |
| Inchi | InChI=1S/C37H48O10/c1-20(2)33-17-24(18-43-31(40)23-14-10-8-11-15-23)37-26-29(33)45-35(46-33,47-37)16-12-7-5-6-9-13-21(3)25-22(4)28(39)36(42,27(25)37)32(41)34(19-38)30(26)44-34/h8,10-11,14-15,21-22,24-27,29-30,32,38,41-42H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,22+,24+,25+,26-,27-,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1 |
| Smiles | C[C@@H]1CCCCCCCC23O[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)COC(=O)C8=CC=CC=C8)O)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients