(1S,4S,5S,9R,10S,12R,13S,14S)-10,12,14-trihydroxy-5,9-dimethyl-14-[[(E)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 102056179
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5S,9R,10S,12R,13S,14S)-10,12,14-trihydroxy-5,9-dimethyl-14-[[(E)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C25H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGZHPMRMPWASLT-DYISRMJYSA-N |
| Fcsp3 | 0.84 |
| Logs | -3.262 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.219 |
| Compound Name | (1S,4S,5S,9R,10S,12R,13S,14S)-10,12,14-trihydroxy-5,9-dimethyl-14-[[(E)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9352464000000005 |
| Inchi | InChI=1S/C25H38O7/c1-5-15(2)19(27)32-14-24(30)13-23-10-7-18-21(3,20(28)29)8-6-9-22(18,4)25(23,31)12-17(26)16(24)11-23/h5,16-18,26,30-31H,6-14H2,1-4H3,(H,28,29)/b15-5+/t16-,17+,18+,21-,22+,23-,24+,25+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]1(C[C@@]23CC[C@@H]4[C@@](CCC[C@]4([C@@]2(C[C@H]([C@@H]1C3)O)O)C)(C)C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients