(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7R,8R,9S,12S,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-4-yl]oxyoxane-3,4,5-triol
PubChem CID: 57409015
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| Compound Synonyms | CHEMBL2036074 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7R,8R,9S,12S,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-4-yl]oxyoxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C38H60O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAMIINHQZFJOPA-NPGFSXSFSA-N |
| Fcsp3 | 0.9473684210526316 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7R,8R,9S,12S,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-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.408 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 708.408 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 708.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.511593200000002 |
| Inchi | InChI=1S/C38H60O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-32(44)33(30(42)27(15-39)48-35)49-34-31(43)29(41)25(40)17-45-34/h5,18-19,21-35,39-44H,6-17H2,1-4H3/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-/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(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients