HenridilactoneB
PubChem CID: 137346929
Connections displayed (default: 10).
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| Compound Synonyms | 682745-24-0, HenridilactoneB, Henridilactone B |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,15S,17R,18S,21S,22R,23R,25S,29R)-22,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C29H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYDZDFROMNTTBD-DEDSSRKUSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.358 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.938 |
| Compound Name | HenridilactoneB |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.076396000000002 |
| Inchi | InChI=1S/C29H34O11/c1-12-17-19(36-20(12)32)28(35)21-24(4,22(33)25(28,5)34)8-9-26-11-27-14(23(2,3)37-15(27)10-16(30)38-27)7-6-13(26)18(31)29(21,39-17)40-26/h6,12,14-15,17,19,21,34-35H,7-11H2,1-5H3/t12-,14-,15+,17+,19-,21+,24-,25-,26-,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](CC=C5C(=O)[C@@]4(O2)O6)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@]3(C)O)C)O)OC1=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients