Erythrodiol diacetate
PubChem CID: 21633449
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| Compound Synonyms | Erythrodiol diacetate, 1896-77-1, Olean-12-ene-3beta,28-diol diacetate, [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate, CHEMBL501812, HY-N12160, CS-0892557 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C34H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGYMSRDXTBOSQL-HYOGYQTGSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -6.807 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.357 |
| Compound Name | Erythrodiol diacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 526.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.263472400000003 |
| Inchi | InChI=1S/C34H54O4/c1-22(35)37-21-34-18-16-29(3,4)20-25(34)24-10-11-27-31(7)14-13-28(38-23(2)36)30(5,6)26(31)12-15-33(27,9)32(24,8)17-19-34/h10,25-28H,11-21H2,1-9H3/t25-,26-,27+,28-,31-,32+,33+,34+/m0/s1 |
| Smiles | CC(=O)OC[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]1CC(CC2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all