[(4S,4aS,4bS,8aR,9R,10S,10aR)-9,10-diacetyloxy-7-(2,2-dimethoxyethyl)-10a-hydroxy-1,1,4a,8-tetramethyl-6-oxo-2,3,4,4b,5,8a,9,10-octahydrophenanthren-4-yl] acetate
PubChem CID: 71725693
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| Compound Synonyms | CHEMBL2386703 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4S,4aS,4bS,8aR,9R,10S,10aR)-9,10-diacetyloxy-7-(2,2-dimethoxyethyl)-10a-hydroxy-1,1,4a,8-tetramethyl-6-oxo-2,3,4,4b,5,8a,9,10-octahydrophenanthren-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C28H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULUPXGWQUJLMKD-VTVVOEPJSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.229 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.394 |
| Compound Name | [(4S,4aS,4bS,8aR,9R,10S,10aR)-9,10-diacetyloxy-7-(2,2-dimethoxyethyl)-10a-hydroxy-1,1,4a,8-tetramethyl-6-oxo-2,3,4,4b,5,8a,9,10-octahydrophenanthren-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6598308000000017 |
| Inchi | InChI=1S/C28H42O10/c1-14-18(12-22(34-8)35-9)20(32)13-19-23(14)24(37-16(3)30)25(38-17(4)31)28(33)26(5,6)11-10-21(27(19,28)7)36-15(2)29/h19,21-25,33H,10-13H2,1-9H3/t19-,21-,23-,24+,25-,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@H]2[C@H]1[C@H]([C@@H]([C@@]3([C@@]2([C@H](CCC3(C)C)OC(=O)C)C)O)OC(=O)C)OC(=O)C)CC(OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all