Nolinospiroside F
PubChem CID: 86289919
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| Compound Synonyms | Nolinospiroside F, CHEBI:82654, Q27156174, (1beta,3beta,25S)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]spirost-5-en-1-yl 6-deoxy-beta-D-galactopyranoside |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | RMIQIULKBBCLIL-IXASQKICSA-N |
| Fcsp3 | 0.9487179487179488 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Compound Name | Nolinospiroside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.424 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 722.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-methyl-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethyl-14-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.639360600000001 |
| Inchi | InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19+,20-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H62O12 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients