(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-(acetyloxymethyl)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 132934611
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| Compound Synonyms | CHEMBL4078166 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-(acetyloxymethyl)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C32H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLWCOZZSZDFJNG-SMDAUVPPSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.339 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.709 |
| Compound Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-(acetyloxymethyl)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.868731400000002 |
| Inchi | InChI=1S/C32H50O5/c1-19-10-15-31(27(35)36)16-17-32(18-37-21(3)33)22(26(31)20(19)2)8-9-24-29(6)13-12-25(34)28(4,5)23(29)11-14-30(24,32)7/h8,19-20,23-26,34H,9-18H2,1-7H3,(H,35,36)/t19-,20+,23+,24-,25+,26+,29+,30-,31+,32+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients