[[(2R,3S,4S,5R)-5-[[(3S,4aR,6aR,7S,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-4-acetyloxy-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] acetate
PubChem CID: 44575267
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| Compound Synonyms | CHEMBL505923 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [[(2R,3S,4S,5R)-5-[[(3S,4aR,6aR,7S,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-4-acetyloxy-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C29H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWXIPZFKVIDDNA-HIFGCTMYSA-N |
| Fcsp3 | 0.8620689655172413 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [[(2R,3S,4S,5R)-5-[[(3S,4aR,6aR,7S,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-4-acetyloxy-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.309 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 554.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 554.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.179797400000003 |
| Inchi | InChI=1S/C29H46O10/c1-8-26(5)14-10-20-27(6)13-9-12-25(4,19(27)11-15-28(20,7)39-26)16-35-24-29(34,38-18(3)31)22(32)21(37-24)23(33)36-17(2)30/h8,19-24,32-34H,1,9-16H2,2-7H3/t19-,20+,21+,22-,23?,24+,25+,26+,27-,28+,29-/m0/s1 |
| Smiles | CC(=O)OC([C@H]1[C@@H]([C@]([C@@H](O1)OC[C@]2(CCC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@@](O4)(C)C=C)C)C)C)(O)OC(=O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients