[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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
PubChem CID: 44421654
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| Compound Synonyms | CHEMBL225565 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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 | 7.1 |
| Molecular Formula | C34H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRCMHQPBXBYCBW-KOUBWJFZSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -5.108 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.005 |
| Compound Name | [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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 Swissadme | 0.0 |
| Exact Mass | 560.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 560.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.3625592000000015 |
| Inchi | InChI=1S/C34H56O6/c1-20(35)38-23-19-25-31(7)15-13-26(39-21(2)36)29(3,4)24(31)12-17-32(25,8)33(9)16-11-22(28(23)33)34(10)18-14-27(40-34)30(5,6)37/h22-28,37H,11-19H2,1-10H3/t22-,23+,24-,25+,26+,27+,28-,31-,32+,33+,34-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(CC[C@@H](O5)C(C)(C)O)C)C)OC(=O)C)C)C |
| Nring | 5.0 |
| 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