(5R,8R,9S,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R,5R)-5-methyl-5-propan-2-yloxolan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 163059041
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,8R,9S,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R,5R)-5-methyl-5-propan-2-yloxolan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.3 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEOBUARZMYTKDW-AWOYHKJGSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -6.436 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.859 |
| Compound Name | (5R,8R,9S,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R,5R)-5-methyl-5-propan-2-yloxolan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.700813600000002 |
| Inchi | InChI=1S/C30H50O2/c1-19(2)30(8)18-12-22(32-30)20-11-16-28(6)21(20)9-10-24-27(5)15-14-25(31)26(3,4)23(27)13-17-29(24,28)7/h19-24H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,27-,28+,29+,30+/m0/s1 |
| Smiles | CC(C)[C@]1(CC[C@@H](O1)[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