20S,24S-dihydroxydammer-25-en-3-one
PubChem CID: 21607677
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| Compound Synonyms | 20S,24S-dihydroxydammer-25-en-3-one, 75069-59-9, 20,24-Dihydroxydammar-25-en-3-one, 20(S),24(S)-Dihydroxydammar-25-en-3-one, CHEBI:70274, (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, (24S)-20,24-dihydroxydammar-25-en-3-one, CHEMBL224814, HY-N1683, AKOS027250683, FS-9012, CS-0017345, Q27138614 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLFYAHQFDJKVSZ-QCIZWGLLSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.89 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.862 |
| Compound Name | 20S,24S-dihydroxydammer-25-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.915307400000001 |
| Inchi | InChI=1S/C30H50O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24,31,33H,1,9-18H2,2-8H3/t20-,21+,22+,23+,24-,27+,28-,29-,30+/m1/s1 |
| Smiles | CC(=C)[C@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all