(25s)-spirost-5-ene-1beta,3beta-diol 1-O-beta-d-fucopyranoside
PubChem CID: 21630154
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| Compound Synonyms | (25s)-spirost-5-ene-1beta,3beta-diol 1-O-beta-d-fucopyranoside |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C33H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIAIAZNJHWWAFM-LZUXFAODSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -4.795 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.623 |
| Compound Name | (25s)-spirost-5-ene-1beta,3beta-diol 1-O-beta-d-fucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 576.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.551980200000003 |
| Inchi | InChI=1S/C33H52O8/c1-16-8-11-33(38-15-16)17(2)26-24(41-33)14-23-21-7-6-19-12-20(34)13-25(32(19,5)22(21)9-10-31(23,26)4)40-30-29(37)28(36)27(35)18(3)39-30/h6,16-18,20-30,34-37H,7-15H2,1-5H3/t16-,17-,18+,20+,21+,22-,23-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+/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)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O)C)C)C)OC1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients