23-Deoxypaeonenoide A, (rel)-
PubChem CID: 56601458
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| Compound Synonyms | 23-Deoxypaeonenoide A, (rel)-, CHEBI:69576, Q27137920 |
|---|---|
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,5R,6R,9S,10R,11R,14R,15S,18S,23R)-9,10-dihydroxy-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZILVBCYKIZRPO-MOBNGVPASA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -4.918 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.391 |
| Compound Name | 23-Deoxypaeonenoide A, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.901262600000001 |
| Inchi | InChI=1S/C28H40O5/c1-15-6-11-27-13-12-25(4)24(3)10-7-16-23(2,9-8-18(29)26(16,5)31)20(24)19-21(32-19)28(25,17(27)14-15)33-22(27)30/h16-21,29,31H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21+,23+,24-,25+,26-,27+,28-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(=C)CC7)C(=O)O6)C)C)(C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients