3-Hydroxyspirost-5-en-1-yl 6-deoxy-2-O-(6-deoxyhexopyranosyl)hexopyranoside
PubChem CID: 3081483
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| Compound Synonyms | DTXSID80959825, 3-Hydroxyspirost-5-en-1-yl 6-deoxy-2-O-(6-deoxyhexopyranosyl)hexopyranoside |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1S,4S,5'R,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-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C39H62O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWGURJWJHWYCIQ-ALQLZCPRSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -2.597 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.55 |
| Compound Name | 3-Hydroxyspirost-5-en-1-yl 6-deoxy-2-O-(6-deoxyhexopyranosyl)hexopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.424 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 722.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6393606000000025 |
| 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(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/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-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[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@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients