Cornusalterin K
PubChem CID: 50994389
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| Compound Synonyms | Cornusalterin K, CHEBI:70119, (1beta,13alpha,14beta,17alpha,20S)-1-hydroxylanost-5-en-3-one, (1R,8R,9S,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-((2S)-6-methylheptan-2-yl)-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-3-one, (1R,8R,9S,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, CHEMBL1668104, Q27138459 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,8R,9S,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEAAYJYTVFABGY-UHNHVWPPSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.075 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.487 |
| Compound Name | Cornusalterin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.6351136 |
| Inchi | InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h13,19-23,26,32H,9-12,14-18H2,1-8H3/t20-,21-,22+,23-,26+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](CC(=O)C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Walteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all