(2S,3R,4aS,6aR,6aS,6bR,8aS,9S,10R,12aS,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID: 163011053
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4aS,6aR,6aS,6bR,8aS,9S,10R,12aS,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXWLSOQCDSAYHO-BKMAASGUSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.948 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.237 |
| Compound Name | (2S,3R,4aS,6aR,6aS,6bR,8aS,9S,10R,12aS,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.519746200000002 |
| Inchi | InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21-,22-,23-,25+,26-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@]4(CC[C@H]([C@]5(C)CO)O)C)C)[C@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients