Xanifolia O54
PubChem CID: 16085140
Connections displayed (default: 10).
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| Compound Synonyms | Xanifolia O54, CHEMBL2058438 |
|---|---|
| Topological Polar Surface Area | 456.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2410.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(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]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C60H100O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJRRWOVCBHARFJ-AZWHQXFYSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -2.457 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.121 |
| Compound Name | Xanifolia O54 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1268.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1268.64 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1269.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.622578400000006 |
| Inchi | InChI=1S/C60H100O28/c1-23-33(63)38(68)45(75)52(82-23)88-47-42(72)37(67)29(21-80-51-44(74)40(70)35(65)27(19-62)84-51)86-54(47)81-22-60-16-15-58(7)24(25(60)17-55(2,3)48(77)49(60)78)9-10-31-57(6)13-12-32(56(4,5)30(57)11-14-59(31,58)8)87-53-46(76)41(71)36(66)28(85-53)20-79-50-43(73)39(69)34(64)26(18-61)83-50/h9,23,25-54,61-78H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30-,31+,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@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(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)C)[C@@H]3CC([C@H]([C@@H]4O)O)(C)C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)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