10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID: 5317771
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JLSMRQKPAPRPMB-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.194 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.735 |
| Compound Name | 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.856596600000002 |
| Inchi | InChI=1S/C30H46O5/c1-25(24(34)35)13-14-26(2)19(15-25)18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-29(21,5)30(18,6)16-23(26)33/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35) |
| Smiles | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)CO)O)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients