Forrestin C
PubChem CID: 44577318
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| Compound Synonyms | forrestin C, ((1S,2R,3S,4R,6S,8S,9R,10S,11S,13S,15R)-2,8-diacetyloxy-3,6,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,2R,3S,4R,6S,8S,9R,10S,11S,13S,15R)-2,8-diacetyloxy-3,6,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL512631, 152175-70-7 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3S,4R,6S,8S,9R,10S,11S,13S,15R)-2,8-diacetyloxy-3,6,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C26H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNWJAUVVIRZDLV-LOJDAGIGSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -3.904 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.568 |
| Compound Name | Forrestin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2475022000000013 |
| Inchi | InChI=1S/C26H38O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19+,20+,21-,22-,23+,25+,26+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@@H]([C@@H]3OC(=O)C)O)(C)C)O)OC(=O)C)C)[C@@H](C2=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Adenantha (Plant) Rel Props:Source_db:cmaup_ingredients