methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,9-bis(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
PubChem CID: 71523795
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4079648 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,9-bis(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C31H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCBLJAGXAISYJE-YDQUWKRCSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.712 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.083 |
| Compound Name | methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,9-bis(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.614950200000002 |
| Inchi | InChI=1S/C31H36O8/c1-11(27(36)38-4)22-24-23-14(12-5-18(12)30(23,3)26(35)25(22)34)7-21-29(2)17-6-13(17)15(9-32)19(29)8-20-16(10-33)28(37)39-31(20,21)24/h12-13,15,17-19,21,24,26,32-33,35H,5-10H2,1-4H3/b22-11-/t12-,13-,15-,17-,18-,19+,21+,24+,26+,29+,30+,31+/m1/s1 |
| Smiles | C/C(=C/1\[C@H]2C3=C(C[C@@H]4[C@@]25C(=C(C(=O)O5)CO)C[C@@H]6[C@@]4([C@@H]7C[C@@H]7[C@H]6CO)C)[C@H]8C[C@H]8[C@@]3([C@H](C1=O)O)C)/C(=O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients