[(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] benzoate
PubChem CID: 73347364
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| Compound Synonyms | CHEMBL2385643 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C29H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XSRBDRDDYZWSTJ-QWIOHPELSA-N |
| Fcsp3 | 0.7241379310344828 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.282 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 484.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.545881742857145 |
| Inchi | InChI=1S/C29H40O6/c1-7-34-23-19-18(26(19,3)4)13-14-27(5)22(30)20-21(35-24(31)17-11-9-8-10-12-17)16(2)15-29(20,33)25(32)28(23,27)6/h8-12,16,18-23,30,33H,7,13-15H2,1-6H3/t16-,18-,19-,20+,21-,22+,23+,27-,28+,29+/m0/s1 |
| Smiles | CCO[C@@H]1[C@@H]2[C@@H](C2(C)C)CC[C@@]3([C@]1(C(=O)[C@]4(C[C@@H]([C@@H]([C@@H]4[C@H]3O)OC(=O)C5=CC=CC=C5)C)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients