(4R,9S)-17,19,21-trihydroxy-5,5,9-trimethyl-10,15,24-trioxahexacyclo[12.11.0.02,11.04,9.016,25.018,23]pentacosa-1(25),2(11),13,16,18,20,22-heptaen-12-one
PubChem CID: 137643672
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| Compound Synonyms | CHEMBL4088204 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,9S)-17,19,21-trihydroxy-5,5,9-trimethyl-10,15,24-trioxahexacyclo[12.11.0.02,11.04,9.016,25.018,23]pentacosa-1(25),2(11),13,16,18,20,22-heptaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C25H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFJHAGOFXPVDOM-NSYGIPOTSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.084 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.814 |
| Compound Name | (4R,9S)-17,19,21-trihydroxy-5,5,9-trimethyl-10,15,24-trioxahexacyclo[12.11.0.02,11.04,9.016,25.018,23]pentacosa-1(25),2(11),13,16,18,20,22-heptaen-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8199770000000015 |
| Inchi | InChI=1S/C25H24O7/c1-24(2)5-4-6-25(3)17(24)9-12-18-16(10-14(28)21(12)32-25)31-23-20(29)19-13(27)7-11(26)8-15(19)30-22(18)23/h7-8,10,17,26-27,29H,4-6,9H2,1-3H3/t17-,25+/m1/s1 |
| Smiles | C[C@]12CCCC([C@H]1CC3=C(O2)C(=O)C=C4C3=C5C(=C(C6=C(C=C(C=C6O5)O)O)O)O4)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients