(24R)-20,24-Epoxy-24-methyl-5alpha-dammaran-3-one
PubChem CID: 12305742
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| Compound Synonyms | 19891-87-3, (24R)-20,24-Epoxy-24-methyl-5alpha-dammaran-3-one, (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-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 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| 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,5R)-2,5-dimethyl-5-propan-2-yloxolan-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 | 8.5 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHPJBVHIHBSBRD-JQYZYYRZSA-N |
| Fcsp3 | 0.967741935483871 |
| Logs | -6.171 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.82 |
| Compound Name | (24R)-20,24-Epoxy-24-methyl-5alpha-dammaran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.901181000000003 |
| Inchi | InChI=1S/C31H52O2/c1-20(2)30(8)18-19-31(9,33-30)22-12-16-28(6)21(22)10-11-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24H,10-19H2,1-9H3/t21-,22+,23+,24-,27+,28-,29-,30-,31+/m1/s1 |
| Smiles | CC(C)[C@]1(CC[C@@](O1)(C)[C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all