CID 54752320
PubChem CID: 54752320
Connections displayed (default: 10).
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| Topological Polar Surface Area | 610.0 |
|---|---|
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 110.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 45.0 |
| Prediction Hob | 0.0 |
| Xlogp | -7.4 |
| Molecular Formula | C71H114O39 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCIMGEMIJAWKMA-DPEDCEPCSA-N |
| Fcsp3 | 0.9577464788732394 |
| Logs | -2.325 |
| Rotatable Bond Count | 20.0 |
| Logd | -0.906 |
| Compound Name | CID 54752320 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1590.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1590.69 |
| Hydrogen Bond Acceptor Count | 39.0 |
| Molecular Weight | 1591.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 45.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.751454800000011 |
| Inchi | InChI=1S/C71H114O39/c1-24-16-71(57(93)25(2)58(94)109-71)110-70(24)15-14-68(6)28-8-9-35-66(4,27(28)10-13-69(68,70)7)12-11-36(67(35,5)23-76)103-60-48(89)46(87)40(81)34(102-60)22-96-64-55(38(79)29(77)21-95-64)107-65-56(108-59-47(88)44(85)37(78)26(3)97-59)54(43(84)33(20-75)101-65)106-63-51(92)53(42(83)32(19-74)100-63)105-62-50(91)52(41(82)31(18-73)99-62)104-61-49(90)45(86)39(80)30(17-72)98-61/h24-26,29-57,59-65,72-93H,8-23H2,1-7H3/t24-,25-,26+,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+,55-,56-,57+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71-/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)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 | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients