[(6R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetate
PubChem CID: 9916705
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C36H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWZMXEIBZCEIFB-JLNQTMMISA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.975 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.663 |
| Compound Name | [(6R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.085908581818184 |
| Inchi | InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28?,29?,32?,33-,34?,35?,36?/m1/s1 |
| Smiles | C[C@@H]1CC2(C3C4C1(C5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Poisonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients