Sinoside
PubChem CID: 10493
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| Compound Synonyms | Sinoside, Sinogenin-L-oleandrosid, Sinogenin-L-oleandrosid [German], 507-87-9, Sinosid [German], 5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3-O-methyl-arabino-L-hexopyranosyl)oxy)-11-alpha,14-dihydroxy-19-oxo-, DTXSID70964943, 3-[(2,6-Dideoxy-3-O-methylhexopyranosyl)oxy]-11,14-dihydroxy-19-oxocard-20(22)-enolide, (3S,5R,10R,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5R,10R,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C30H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCBRFHLMVHXWFV-RJNXOFJDSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.713 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.683 |
| Compound Name | Sinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.459872600000002 |
| Inchi | InChI=1S/C30H44O9/c1-16-27(34)23(36-3)12-25(38-16)39-19-6-8-29(15-31)18(11-19)4-5-21-26(29)22(32)13-28(2)20(7-9-30(21,28)35)17-10-24(33)37-14-17/h10,15-16,18-23,25-27,32,34-35H,4-9,11-14H2,1-3H3/t16?,18-,19+,20-,21?,22-,23?,25-,26?,27-,28-,29-,30+/m1/s1 |
| Smiles | CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=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 Strophanthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients