(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163032626
Connections displayed (default: 10).
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| Topological Polar Surface Area | 335.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C51H82O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSKVEZFPIMVVJA-PMAKAODSSA-N |
| Fcsp3 | 0.9607843137254902 |
| Logs | -2.78 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.967 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4R,5'R,6S,7R,8S,9R,12R,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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1046.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1046.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1047.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7813090000000065 |
| Inchi | InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-46-40(62)36(58)44(30(17-53)68-46)72-48-41(63)37(59)43(31(18-54)69-48)71-45-39(61)35(57)42(22(3)65-45)70-47-38(60)34(56)33(55)29(16-52)67-47/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21-,22+,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-,51+/m1/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[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)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 Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients