1,3-Diacetyl-24-epi-polacandrin
PubChem CID: 11444566
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| Compound Synonyms | 1,3-Diacetyl-24-epi-polacandrin, CHEMBL455074, [(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1-acetyloxy-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1-acetyloxy-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C34H56O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSLDSLPNFRQNCB-AYJXGDQBSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -4.692 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.453 |
| Compound Name | 1,3-Diacetyl-24-epi-polacandrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 576.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.850653000000002 |
| Inchi | InChI=1S/C34H56O7/c1-19(35)39-26-18-27(40-20(2)36)34(10)23(29(26,3)4)12-15-31(7)24(34)17-22(37)28-21(11-14-32(28,31)8)33(9)16-13-25(41-33)30(5,6)38/h21-28,37-38H,11-18H2,1-10H3/t21-,22+,23-,24-,25+,26+,27+,28-,31+,32+,33-,34-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H](C([C@H]2[C@]1([C@H]3C[C@H]([C@@H]4[C@H](CC[C@]4([C@@]3(CC2)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C)O)C)(C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysothamnus Viscidiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all