(4R,12S,17S,19R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylic acid
PubChem CID: 5319050
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,12S,17S,19R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NGWKGSCSHDHHAJ-YYDBBHKUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.528 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.405 |
| Compound Name | (4R,12S,17S,19R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-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 | -5.872297400000002 |
| Inchi | InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22?,23?,26-,27-,28+,29+,30?/m0/s1 |
| Smiles | C[C@]12CCC(C(C1CC[C@@]3(C2C(=O)C=C4C3(CC5[C@@]6([C@H]4C[C@@](C(C6)O5)(C)C(=O)O)C)C)C)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients