CID 101268543
PubChem CID: 101268543
Connections displayed (default: 10).
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| Topological Polar Surface Area | 490.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 95.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Prediction Hob | 0.0 |
| Xlogp | -5.1 |
| Molecular Formula | C63H100O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLCIAIDGRAPISZ-CXCBYVENSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.757 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.269 |
| Compound Name | CID 101268543 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1368.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1368.62 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.074258200000007 |
| Inchi | InChI=1S/C63H100O32/c1-23-16-63(50(80)24(2)51(81)94-63)95-62(23)15-14-60(6)27-8-9-33-58(4,26(27)10-13-61(60,62)7)12-11-34(59(33,5)22-66)89-53-45(79)42(76)39(73)32(88-53)21-84-55-47(36(70)28(67)19-82-55)92-57-49(93-52-44(78)41(75)35(69)25(3)85-52)46(40(74)31(18-65)87-57)90-56-48(37(71)29(68)20-83-56)91-54-43(77)38(72)30(17-64)86-54/h23-25,28-50,52-57,64-80H,8-22H2,1-7H3/t23-,24-,25+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47-,48-,49-,50?,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+,62+,63-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(C([C@H](C(=O)O2)C)O)O[C@@]13CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muscari Paradoxum (Plant) Rel Props:Source_db:cmaup_ingredients