CID 54752485
PubChem CID: 54752485
Connections displayed (default: 10).
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| Topological Polar Surface Area | 669.0 |
|---|---|
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 119.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 49.0 |
| Prediction Hob | 0.0 |
| Xlogp | -9.4 |
| Molecular Formula | C76H122O43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEXXTJXEKMMYDG-GATCYHILSA-N |
| Fcsp3 | 0.9605263157894736 |
| Logs | -2.17 |
| Rotatable Bond Count | 22.0 |
| Logd | -1.19 |
| Compound Name | CID 54752485 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1722.74 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1722.74 |
| Hydrogen Bond Acceptor Count | 43.0 |
| Molecular Weight | 1723.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 49.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1281678000000133 |
| Inchi | InChI=1S/C76H122O43/c1-25-16-76(61(100)26(2)62(101)118-76)119-75(25)15-14-73(6)29-8-9-37-71(4,28(29)10-13-74(73,75)7)12-11-38(72(37,5)24-80)112-65-52(96)48(92)43(87)36(110-65)23-105-69-59(41(85)31(82)21-103-69)116-70-60(117-64-51(95)47(91)39(83)27(3)106-64)58(46(90)34(19-79)109-70)115-68-55(99)57(45(89)33(18-78)108-68)114-67-54(98)56(44(88)32(17-77)107-67)113-66-53(97)49(93)42(86)35(111-66)22-104-63-50(94)40(84)30(81)20-102-63/h25-27,30-61,63-70,77-100H,8-24H2,1-7H3/t25-,26-,27+,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-,55-,56+,57+,58+,59-,60-,61+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]([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]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)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 | 14.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients