[(1S,3R,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-diacetyloxy-10-benzoyloxy-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate
PubChem CID: 10372710
Connections displayed (default: 10).
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| Topological Polar Surface Area | 213.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-diacetyloxy-10-benzoyloxy-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C38H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGNRKDBHYWEODY-ZCXGQHCCSA-N |
| Fcsp3 | 0.4736842105263157 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(1S,3R,4S,6S,9R,10S,12R,13S,14R,15S,16S)-14,16-diacetyloxy-10-benzoyloxy-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 722.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 722.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.142157230769232 |
| Inchi | InChI=1S/C38H42O14/c1-18-26(51-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,46)35(49-21(4)40)38(24,47)29(42)19(2)28-32(50-28)36(5,6)30(43)25(41)27(18)52-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24+,25-,26+,27+,28+,31-,32-,35+,37+,38-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)O)OC(=O)C)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients