methyl (2Z)-2-[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R)-9,21-dihydroxy-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: 137632982
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| Compound Synonyms | CHEMBL4066100 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2Z)-2-[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R)-9,21-dihydroxy-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 | -0.1 |
| Molecular Formula | C31H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVLXZUYKDRSUHL-LRRLLOAMSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.542 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.983 |
| Compound Name | methyl (2Z)-2-[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R)-9,21-dihydroxy-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 | 552.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9329440000000018 |
| Inchi | InChI=1S/C31H36O9/c1-11(26(36)39-4)21-23-22-13(12-5-15(12)29(22,3)25(35)24(21)34)6-20-28(2)17-7-18(17)30(38,10-33)19(28)8-16-14(9-32)27(37)40-31(16,20)23/h12,15,17-20,23,25,32-33,35,38H,5-10H2,1-4H3/b21-11-/t12-,15-,17-,18+,19-,20+,23+,25+,28+,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@]6(CO)O)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