Crotonkinensin C
PubChem CID: 57392960
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Crotonkinensin C, CHEMBL1940143 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,2R,4S,5S,9R,10S,13S,14S)-14-[2-[(1R,2R,4S,5S,9R,10S,13S,14S)-2,14-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethyl]-2,14-dihydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C40H62O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSZFIPCTXOXUHG-SIVKBPCRSA-N |
| Fcsp3 | 0.95 |
| Logs | -4.436 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.979 |
| Compound Name | Crotonkinensin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 670.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.441753600000004 |
| Inchi | InChI=1S/C40H62O8/c1-33(21-41)11-5-13-35(3)25-9-7-23-19-37(25,29(43)17-27(33)35)31(45)39(23,47)15-16-40(48)24-8-10-26-36(4)14-6-12-34(2,22-42)28(36)18-30(44)38(26,20-24)32(40)46/h23-30,41-44,47-48H,5-22H2,1-4H3/t23-,24-,25-,26-,27+,28+,29+,30+,33+,34+,35-,36-,37+,38+,39-,40-/m0/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@@H](C3)[C@](C4=O)(CC[C@@]5([C@H]6CC[C@H]7[C@@]8(CCC[C@]([C@H]8C[C@H]([C@]7(C6)C5=O)O)(C)CO)C)O)O)O)C)CO |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients