(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-propanoyloxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 44567133
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| Compound Synonyms | CHEMBL464703 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-propanoyloxy-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 | 8.4 |
| Molecular Formula | C33H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYUBFTSIEXMENW-XHVSEXIISA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -5.759 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.663 |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-propanoyloxy-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 | 512.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 512.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.040905000000004 |
| Inchi | InChI=1S/C33H52O4/c1-9-26(34)37-25-14-15-30(6)23(29(25,4)5)13-16-32(8)24(30)11-10-22-27-21(3)20(2)12-17-33(27,28(35)36)19-18-31(22,32)7/h10,20-21,23-25,27H,9,11-19H2,1-8H3,(H,35,36)/t20-,21+,23+,24-,25+,27+,30+,31-,32-,33+/m1/s1 |
| Smiles | CCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C(=O)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Incanum (Plant) Rel Props:Source_db:cmaup_ingredients