(2S,4S,6R)-2-[(2S,4S,6R)-2-[(2R,3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13S,16S)-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-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5316960
Connections displayed (default: 10).
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| Topological Polar Surface Area | 335.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,4S,6R)-2-[(2S,4S,6R)-2-[(2R,3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13S,16S)-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-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C50H82O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDOBKOBVGDHXQA-LYSRMPKWSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.439 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.262 |
| Compound Name | (2S,4S,6R)-2-[(2S,4S,6R)-2-[(2R,3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13S,16S)-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-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1034.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1034.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1035.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.299040800000006 |
| Inchi | InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-44-38(60)33(55)27(54)19-63-44)42(35(57)30(16-52)67-47)70-46-39(61)36(58)34(56)29(15-51)66-46/h20-47,51-62H,5-19H2,1-4H3/t20-,21?,22?,23+,24?,25?,26?,27?,28?,29-,30-,31-,32?,33+,34?,35?,36+,37-,38?,39?,40?,41+,42+,43?,44+,45-,46+,47+,48+,49+,50?/m1/s1 |
| Smiles | C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O)O)O)O)C)C)C)OC1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients