[(1R,2R,3R,4S,5S,7R,9R,10R,11R,13S)-2,4-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] benzoate
PubChem CID: 73348880
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| Compound Synonyms | CHEMBL2385642 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9R,10R,11R,13S)-2,4-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Is Pains | False |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MEXBEYZBKLMZMO-HSDYZQCMSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,9R,10R,11R,13S)-2,4-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.295545435294119 |
| Inchi | InChI=1S/C28H38O6/c1-15-14-28(34-23(31)16-10-8-7-9-11-16)19(20(15)29)21(30)26(4)13-12-17-18(25(17,2)3)22(33-6)27(26,5)24(28)32/h7-11,15,17-22,29-30H,12-14H2,1-6H3/t15-,17-,18-,19+,20-,21+,22+,26-,27+,28+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H]([C@@]3(CC[C@H]4[C@H](C4(C)C)[C@H]([C@@]3(C2=O)C)OC)C)O)OC(=O)C5=CC=CC=C5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients