methyl (2Z)-2-[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R)-16-hydroperoxy-9,21-dihydroxy-9-(hydroxymethyl)-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-23-ylidene]propanoate
PubChem CID: 137638274
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4071956 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2Z)-2-[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R)-16-hydroperoxy-9,21-dihydroxy-9-(hydroxymethyl)-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-23-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C31H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOLKSKRGFUZJOE-JITVFELHSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.305 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.375 |
| Compound Name | methyl (2Z)-2-[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R)-16-hydroperoxy-9,21-dihydroxy-9-(hydroxymethyl)-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-23-ylidene]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.849437800000003 |
| Inchi | InChI=1S/C31H36O10/c1-11-13-8-18-27(3,14-6-16(14)29(18,37)10-32)19-9-30(41-38)17-7-15(17)28(4)23(30)21(31(13,19)40-26(11)36)20(22(33)24(28)34)12(2)25(35)39-5/h14-19,24,32,34,37-38H,6-10H2,1-5H3/b20-12-/t14-,15-,16+,17+,18-,19+,24+,27+,28+,29+,30+,31+/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@]([C@@H]4C[C@@H]4[C@]3(CO)O)([C@H]5[C@@]2(C\6=C7[C@]([C@@H]8C[C@@H]8[C@]7(C5)OO)([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C |
| 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