3-epiocotillol II acetate
PubChem CID: 44421636
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| Compound Synonyms | 3-epiocotillol II acetate, CHEMBL224087 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,5R,8R,9R,10R,13R,14R,17S)-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 | 7.8 |
| Molecular Formula | C32H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYKPKZPRXSYQEQ-DGCVXKJQSA-N |
| Fcsp3 | 0.96875 |
| Logs | -5.564 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.338 |
| Compound Name | 3-epiocotillol II acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.619836000000002 |
| Inchi | InChI=1S/C32H54O4/c1-20(33)35-25-14-16-29(6)23(27(25,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-15-26(36-32)28(4,5)34/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25-,26-,29+,30-,31-,32+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)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