(1S,2R,5S,14S,15R,18R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one
PubChem CID: 162904629
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5S,14S,15R,18R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C26H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFVKLEZASUROTL-GEBCKKKGSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.736 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.434 |
| Compound Name | (1S,2R,5S,14S,15R,18R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1433348 |
| Inchi | InChI=1S/C26H34O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-21,27H,4,7-12,14-15H2,1-3H3/t19-,20+,21+,23-,24+,25+,26+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@@H]1CC[C@]5([C@H]2CC6=C(O5)C=CC(=C6)O)C)COC4=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients