(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 44567129
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| Compound Synonyms | CHEMBL508529 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-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 | 9.6 |
| Molecular Formula | C37H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNBXVNDMCCUPQJ-JKBIDZDISA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -5.596 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.083 |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-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 | 560.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 560.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.196770482926832 |
| Inchi | InChI=1S/C37H52O4/c1-23-15-20-37(32(39)40)22-21-35(6)26(30(37)24(23)2)13-14-28-34(5)18-17-29(41-31(38)25-11-9-8-10-12-25)33(3,4)27(34)16-19-36(28,35)7/h8-13,23-24,27-30H,14-22H2,1-7H3,(H,39,40)/t23-,24+,27+,28-,29+,30+,34+,35-,36-,37+/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)OC(=O)C6=CC=CC=C6)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Incanum (Plant) Rel Props:Source_db:cmaup_ingredients