(1S,2R,4aR,6aR,6aR,6bR,8R,8aR,9S,10S,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
PubChem CID: 42637346
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| Compound Synonyms | CHEMBL564873 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,4aR,6aR,6aR,6bR,8R,8aR,9S,10S,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXCKOZDDEQAWKG-ZSEBJGOOSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.688 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.845 |
| Compound Name | (1S,2R,4aR,6aR,6aR,6bR,8R,8aR,9S,10S,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.221895800000002 |
| Inchi | InChI=1S/C30H48O5/c1-17-9-11-26(3)13-14-30(25(34)35)19(23(26)18(17)2)7-8-21-27(4)12-10-22(33)28(5,16-31)24(27)20(32)15-29(21,30)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22+,23+,24-,26-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[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]2[C@H]1C)C(=O)O)C |
| 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