Musarosid
PubChem CID: 56840967
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| Compound Synonyms | Musarosid, Musarosid [German], 465-97-4, Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-12,14-dihydroxy-11-oxo-, (3-beta,5-beta,12-beta)- |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(3S,10S,13S,14S)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-12,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C30H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYVPUZUDLFQZOP-LJWUZLJNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.69 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.48 |
| Compound Name | Musarosid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1462664000000027 |
| Inchi | InChI=1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14?,16?,17-,18?,19?,21?,22?,24?,25?,26?,27?,28-,29-,30-/m0/s1 |
| Smiles | CC1C(C(C(C(O1)O[C@H]2CC[C@]3(C(C2)CCC4C3C(=O)C([C@]5([C@@]4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strophanthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients