(1S,1'S,2R,3R,4'S,5R,6S,7'R,8S,10'S,11S,13'S,14R,14'R,15'R,17S,17'R,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione
PubChem CID: 127034048
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3781440 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1S,1'S,2R,3R,4'S,5R,6S,7'R,8S,10'S,11S,13'S,14R,14'R,15'R,17S,17'R,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C40H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKVLVCQUVUORIL-OOHUZEJPSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.806 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.811 |
| Compound Name | (1S,1'S,2R,3R,4'S,5R,6S,7'R,8S,10'S,11S,13'S,14R,14'R,15'R,17S,17'R,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 720.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.310734400000003 |
| Inchi | InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20+,21+,22-,23-,24-,25-,26+,27+,29-,30-,34-,35-,36-,37-,38-,39-,40-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@H]5[C@@H](C[C@H]6C[C@]5(C7=C6CC[C@]8(O7)[C@H]9C[C@H]([C@H]1[C@@](C9)(C8=O)C(=O)O[C@@H]2[C@@]11CO[C@H]4[C@@H]1[C@@](CC2)(CO4)C)O)C(=O)O3)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Phyllostachys (Plant) Rel Props:Source_db:cmaup_ingredients