Sorbifoliaside C
PubChem CID: 66552718
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | sorbifoliaside C, CHEMBL2058159 |
|---|---|
| Topological Polar Surface Area | 494.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 90.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4a-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -5.3 |
| Molecular Formula | C60H98O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YURMATDASSYCTB-TUANEQDRSA-N |
| Fcsp3 | 0.95 |
| Logs | -2.341 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.527 |
| Compound Name | Sorbifoliaside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1298.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1298.61 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1299.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4950668000000045 |
| Inchi | InChI=1S/C60H98O30/c1-55(2)14-23-22-8-9-30-57(5)12-11-32(89-54-47(90-53-46(78)40(72)35(67)26(18-63)86-53)42(74)37(69)28(88-54)20-82-51-44(76)39(71)34(66)25(17-62)85-51)56(3,4)29(57)10-13-58(30,6)59(22,7)15-31(64)60(23,49(80)48(55)79)21-83-52-45(77)41(73)36(68)27(87-52)19-81-50-43(75)38(70)33(65)24(16-61)84-50/h8,23-30,32-54,61-63,65-80H,9-21H2,1-7H3/t23-,24+,25+,26+,27+,28+,29-,30+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53-,54-,57-,58+,59+,60-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)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 Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all