Capilliposide A
PubChem CID: 11578975
Connections displayed (default: 10).
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| Compound Synonyms | Capilliposide A |
|---|---|
| Topological Polar Surface Area | 366.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,22,23-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C52H86O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQQABMONOLWXGW-RRQZUFKGSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.531 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.33 |
| Compound Name | Capilliposide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1079.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.108969400000006 |
| Inchi | InChI=1S/C52H86O23/c1-46(2)14-27-51-13-9-26-48(5)11-10-30(47(3,4)25(48)8-12-49(26,6)50(51,7)16-29(57)52(27,28(56)15-46)45(66)75-51)72-43-39(74-42-38(65)35(62)32(59)22(17-53)69-42)34(61)24(20-68-43)71-44-40(36(63)33(60)23(18-54)70-44)73-41-37(64)31(58)21(55)19-67-41/h21-45,53-66H,8-20H2,1-7H3/t21-,22-,23-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,48+,49-,50+,51+,52+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(C[C@@H]6O)(C)C)[C@H](O5)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients