Kansenonol
PubChem CID: 21629617
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| Compound Synonyms | kansenonol, (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-((E,2R)-6-hydroxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-7-one, (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one, CHEMBL469076, 543691-18-5 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGMDURCSONKDEI-DEYHTPJLSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.681 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.62 |
| Compound Name | Kansenonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.288408200000002 |
| Inchi | InChI=1S/C30H48O3/c1-19(10-9-14-26(2,3)33)20-11-17-30(8)25-21(12-16-29(20,30)7)28(6)15-13-24(32)27(4,5)23(28)18-22(25)31/h9,14,19-20,23-24,32-33H,10-13,15-18H2,1-8H3/b14-9+/t19-,20+,23+,24+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2([C@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all