(1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde
PubChem CID: 155555616
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| Compound Synonyms | CHEMBL4553740, BDBM50531249 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| 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,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.0 |
| Molecular Formula | C30H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRODYRDGTCAMFI-JADLSCCISA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.77 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.306 |
| Compound Name | (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-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 | -5.747789000000002 |
| Inchi | InChI=1S/C30H34O7/c1-15(2)20-11-10-16(3)29-12-21-22(17-8-6-5-7-9-17)23-25(34)18(13-31)24(33)19(14-32)26(23)36-28(21,4)27(35)30(20,29)37-29/h5-9,13-16,20-22,27,33-35H,10-12H2,1-4H3/t16-,20+,21-,22+,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@]23[C@@]1(O2)C[C@@H]4[C@@H](C5=C(C(=C(C(=C5O[C@@]4([C@H]3O)C)C=O)O)C=O)O)C6=CC=CC=C6)C(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients