(2S,3R,4S,5S,6R)-2-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 53486208
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 41059-79-4, AKOS025402321, AC-8055 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C39H64O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMTWXUQMLQGAPC-ULKMXJLOSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.698 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.648 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.116753600000003 |
| Inchi | InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20-,21?,22?,23?,24+,25?,26+,27+,28?,29+,30-,31-,32-,33+,34?,35-,36+,37-,38-,39?/m0/s1 |
| Smiles | C[C@H]1C2C(C[C@H]3[C@@]2(CCC4C3CC[C@@H]5[C@@]4(CCC(C5)O[C@H]6C([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC18CCC(CO8)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients