Kadcoccilactone E
PubChem CID: 24970759
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| Compound Synonyms | Kadcoccilactone E, CHEMBL503463 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,7R,10S,13S,17R,18R)-1-hydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C29H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBZDXWQJHKPYOE-HNBWECBUSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.493 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.925 |
| Compound Name | Kadcoccilactone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.472118400000002 |
| Inchi | InChI=1S/C29H40O7/c1-15-12-20(34-25(15)32)24(31)16(2)17-6-7-18-19-8-9-21-26(3,4)35-22-13-23(30)36-29(21,22)14-28(19,33)11-10-27(17,18)5/h7,12,16-17,19-22,24,31,33H,6,8-11,13-14H2,1-5H3/t16-,17+,19-,20-,21-,22+,24-,27+,28-,29+/m0/s1 |
| Smiles | CC1=C[C@H](OC1=O)[C@H]([C@@H](C)[C@H]2CC=C3[C@@]2(CC[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients