(1R,2R,10R,11R,12S,13S,16R,17R)-4,6,12-trihydroxy-10,16-dimethyl-2-phenyl-13-propan-2-yl-9,19-dioxapentacyclo[9.7.1.01,10.03,8.012,17]nonadeca-3,5,7-triene-5,7-dicarbaldehyde
PubChem CID: 155558168
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| Compound Synonyms | CHEMBL4560923, BDBM50531247 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,10R,11R,12S,13S,16R,17R)-4,6,12-trihydroxy-10,16-dimethyl-2-phenyl-13-propan-2-yl-9,19-dioxapentacyclo[9.7.1.01,10.03,8.012,17]nonadeca-3,5,7-triene-5,7-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.2 |
| Molecular Formula | C30H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYJGJLZAQYMZIN-CLVSJVBSSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.173 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.705 |
| Compound Name | (1R,2R,10R,11R,12S,13S,16R,17R)-4,6,12-trihydroxy-10,16-dimethyl-2-phenyl-13-propan-2-yl-9,19-dioxapentacyclo[9.7.1.01,10.03,8.012,17]nonadeca-3,5,7-triene-5,7-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.867489000000002 |
| Inchi | InChI=1S/C30H34O7/c1-15(2)20-11-10-16(3)21-12-29-23(17-8-6-5-7-9-17)22-25(34)18(13-31)24(33)19(14-32)26(22)36-28(29,4)27(37-29)30(20,21)35/h5-9,13-16,20-21,23,27,33-35H,10-12H2,1-4H3/t16-,20+,21-,23-,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@]2([C@@H]1C[C@@]34[C@@H](C5=C(C(=C(C(=C5O[C@@]3([C@@H]2O4)C)C=O)O)C=O)O)C6=CC=CC=C6)O)C(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients