(4aR,6aR,6aR,6bR,8R,8aR,9R,10S,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
PubChem CID: 45269903
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| Compound Synonyms | CHEMBL564042 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4aR,6aR,6aR,6bR,8R,8aR,9R,10S,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZTRDZUFWXLZDF-LGIAODJHSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.838 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.761 |
| Compound Name | (4aR,6aR,6aR,6bR,8R,8aR,9R,10S,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.316395800000002 |
| Inchi | InChI=1S/C30H48O5/c1-25(2)11-12-26(3)13-14-30(24(34)35)18(19(26)15-25)7-8-21-27(4)10-9-22(33)28(5,17-31)23(27)20(32)16-29(21,30)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26+,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)O)C)[C@@H]1CC(CC2)(C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all