[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-2-yl]methyl hydrogen sulfate
PubChem CID: 162986465
Connections displayed (default: 10).
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| Topological Polar Surface Area | 249.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-2-yl]methyl hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C41H66O16S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTWVMELOPRBCGZ-YBYNYKSVSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -2.448 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.278 |
| Compound Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-2-yl]methyl hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 846.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 846.407 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 847.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.154486000000005 |
| Inchi | InChI=1S/C41H66O16S/c1-20(2)14-21-16-51-41-18-40(19-52-41)22(33(41)39(21,7)47)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)56-35-31(46)32(29(44)24(55-35)17-53-58(48,49)50)57-34-30(45)28(43)23(15-42)54-34/h14,21-35,42-47H,8-13,15-19H2,1-7H3,(H,48,49,50)/t21-,22-,23+,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41-/m1/s1 |
| Smiles | CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)C)C)C |
| Nring | 8.0 |
| 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 Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients