[(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S,22S)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-7-yl] acetate
PubChem CID: 137634146
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| Compound Synonyms | CHEMBL4066754 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S,22S)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C32H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQQLLRBUYPUUAM-OXPAMQGXSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.993 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.504 |
| Compound Name | [(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S,22S)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.164813800000002 |
| Inchi | InChI=1S/C32H32O9/c1-10-14-7-15(14)28(5)18-9-30(37)17-8-16(17)29(6)24(30)22(19-11(2)26(35)41-32(19,38)27(29)36)31(18)21(12(3)25(34)40-31)23(20(10)28)39-13(4)33/h14-18,20,23,37-38H,1,7-9H2,2-6H3/t14-,15-,16-,17+,18+,20-,23-,28-,29+,30+,31-,32+/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2(C6=C7[C@]([C@@H]8C[C@@H]8[C@]7(C5)O)(C(=O)[C@@]9(C6=C(C(=O)O9)C)O)C)OC1=O)C)OC(=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients