(1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylic acid
PubChem CID: 21636080
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| Compound Synonyms | CHEMBL5209503, SCHEMBL26803732, (1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYCBJBLIOKGBPB-YQIBJACNSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.533 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.457 |
| Compound Name | (1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.886897400000002 |
| Inchi | InChI=1S/C30H44O5/c1-16(2)18-8-11-30(26(33)34)13-12-27(5)20(24(18)30)14-21-25-28(27,6)10-9-19(17(3)4)29(25,7)22(31)15-23(32)35-21/h18-22,24-25,31H,1,3,8-15H2,2,4-7H3,(H,33,34)/t18-,19-,20+,21+,22+,24+,25-,27+,28+,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@@H]4[C@H]5[C@]([C@@]3(CC2)C)(CC[C@H]([C@@]5([C@@H](CC(=O)O4)O)C)C(=C)C)C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients