(2R,3S,4R,5R,6S)-2-[(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-6-methyloxane-3,4,5-triol
PubChem CID: 162990993
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(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-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C45H72O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZZCFIBGDOEISI-YJTDTGSPSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -3.051 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.758 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(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-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 884.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.477 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 885.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.975734800000005 |
| Inchi | InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-36(53)33(50)39(28(16-46)58-41)61-42-37(54)34(51)38(29(17-47)59-42)60-40-35(52)32(49)31(48)21(3)56-40/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20-,21+,23+,24+,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39+,40-,41+,42-,43+,44-,45+/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)O)O)O)O)O)O)C)C)C)OC1 |
| Nring | 9.0 |
| 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