(1R,9S,13R,21S)-7,17-dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde
PubChem CID: 102339032
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,9S,13R,21S)-7,17-dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C32H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYHSERHDCIACPJ-SQDTVNEGSA-N |
| Fcsp3 | 0.28125 |
| Logs | -5.274 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.508 |
| Compound Name | (1R,9S,13R,21S)-7,17-dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.458166261538463 |
| Inchi | InChI=1S/C32H28O7/c1-16-10-21-19-5-4-18(34)14-26(19)37-32(23-6-7-24(35)20-8-9-31(2,3)39-30(20)23)29(21)22(11-16)28-25(36)12-17(15-33)13-27(28)38-32/h4-9,11-15,21-22,29,34-36H,10H2,1-3H3/t21-,22+,29-,32-/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C=O)C6=C7C(=C(C=C6)O)C=CC(O7)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients