3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-methylidene-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID: 5317772
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-methylidene-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQHCFCAPVCHMAL-UHFFFAOYSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.962 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.726 |
| Compound Name | 3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-methylidene-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.466464000000002 |
| Inchi | InChI=1S/C31H48O5/c1-18-14-31(7)19(20-15-28(4,25(35)36)24(34)16-27(18,20)3)8-9-22-26(2)12-11-23(33)29(5,17-32)21(26)10-13-30(22,31)6/h8,20-24,32-34H,1,9-17H2,2-7H3,(H,35,36) |
| Smiles | CC12CCC(C(C1CCC3(C2CC=C4C3(CC(=C)C5(C4CC(C(C5)O)(C)C(=O)O)C)C)C)(C)CO)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