(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexadecanoyloxy-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: 44567130
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| Compound Synonyms | CHEMBL448050 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexadecanoyloxy-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 | 15.2 |
| Molecular Formula | C46H78O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJPQJCYBGVUBNG-UDJWURKLSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -7.34 |
| Rotatable Bond Count | 17.0 |
| Logd | 7.06 |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexadecanoyloxy-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 | 694.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.59 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 695.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.628981199999998 |
| Inchi | InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-27-28-43(6)36(42(38,4)5)26-29-45(8)37(43)24-23-35-40-34(3)33(2)25-30-46(40,41(48)49)32-31-44(35,45)7/h23,33-34,36-38,40H,9-22,24-32H2,1-8H3,(H,48,49)/t33-,34+,36+,37-,38+,40+,43+,44-,45-,46+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=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