(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162880756
Connections displayed (default: 10).
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| Topological Polar Surface Area | 315.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C51H82O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEVGMGGDVRCRKY-HSNOWEJWSA-N |
| Fcsp3 | 0.9607843137254902 |
| Logs | -3.933 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.405 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1030.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1030.53 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1031.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.916915200000006 |
| Inchi | InChI=1S/C51H82O21/c1-22(2)14-23-15-49(7,72-42-36(60)32(56)25(54)18-63-42)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,71-23)65-21-50)68-45-40(70-43-37(61)34(58)28(17-53)67-43)39(26(55)19-64-45)69-44-38(62)35(59)33(57)27(16-52)66-44/h14,23-45,52-62H,8-13,15-21H2,1-7H3/t23-,24+,25-,26-,27+,28-,29-,30+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1 |
| Smiles | CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)(C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients