CID 14608471
PubChem CID: 14608471
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| Compound Synonyms | 130233-78-2, (10R)-10-[(1S,10R,19S)-5,14,15-Trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C32H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTEHIEUVVCAMMF-SEVDZJIVSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.872 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.822 |
| Compound Name | CID 14608471 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 586.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.675827055813958 |
| Inchi | InChI=1S/C32H26O11/c33-17-1-3-19-20-9-25(37)23(35)5-15(20)11-30(39,13-40-27(19)7-17)29-42-31-12-16-6-24(36)26(38)10-22(16)32(31,43-29)21-4-2-18(34)8-28(21)41-14-31/h1-10,29,33-39H,11-14H2/t29-,30-,31-,32-/m1/s1 |
| Smiles | C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1([C@@H]4O[C@@]56CC7=CC(=C(C=C7[C@]5(O4)C8=C(C=C(C=C8)O)OC6)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients