(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21550297
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | OBVNUYXMOLOYPW-FIRGGUJXSA-N |
| Fcsp3 | 0.9487179487179488 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.419 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 738.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.241154400000004 |
| Inchi | InChI=1S/C39H62O13/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)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18?,19?,21-,22?,23?,24?,25?,26+,27+,28?,29+,30+,31-,32+,33+,34+,35+,36-,37-,38-,39?/m0/s1 |
| Smiles | CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H62O13 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients