(5aS,7S,10R,10aR,11aR,12R)-1,3,10a-trihydroxy-5a,10-dimethyl-12-phenyl-7-propan-2-yl-8,9,10,11,11a,12-hexahydro-7H-benzo[b]xanthene-2,4-dicarbaldehyde
PubChem CID: 155535845
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| Compound Synonyms | CHEMBL4472595, BDBM50531244 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5aS,7S,10R,10aR,11aR,12R)-1,3,10a-trihydroxy-5a,10-dimethyl-12-phenyl-7-propan-2-yl-8,9,10,11,11a,12-hexahydro-7H-benzo[b]xanthene-2,4-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.3 |
| Molecular Formula | C30H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCSMPFXEZVVWFM-JKKCFMHFSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.45 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.748 |
| Compound Name | (5aS,7S,10R,10aR,11aR,12R)-1,3,10a-trihydroxy-5a,10-dimethyl-12-phenyl-7-propan-2-yl-8,9,10,11,11a,12-hexahydro-7H-benzo[b]xanthene-2,4-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.882061866666668 |
| Inchi | InChI=1S/C30H34O6/c1-16(2)19-11-10-17(3)30(35)13-23-24(18-8-6-5-7-9-18)25-27(34)20(14-31)26(33)21(15-32)28(25)36-29(23,4)12-22(19)30/h5-9,12,14-17,19,23-24,33-35H,10-11,13H2,1-4H3/t17-,19+,23-,24+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C[C@@]3([C@H](C[C@@]12O)[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients