(26R,27S,44R,47R)-3,4,15,16,19,20,21,32,33,34,37,38,39,45,52,53,54-heptadecahydroxy-6,13,25,28,43,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.026,47.027,44.030,35.036,41]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,30,32,34,36,38,40,51,53-octadecaene-7,12,24,29,42,50-hexone
PubChem CID: 24978505
Connections displayed (default: 10).
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| Topological Polar Surface Area | 511.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (26R,27S,44R,47R)-3,4,15,16,19,20,21,32,33,34,37,38,39,45,52,53,54-heptadecahydroxy-6,13,25,28,43,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.026,47.027,44.030,35.036,41]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,30,32,34,36,38,40,51,53-octadecaene-7,12,24,29,42,50-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C48H28O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRKSVMFLACVUIU-UYMKNUMKSA-N |
| Fcsp3 | 0.125 |
| Logs | -6.99 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.043 |
| Compound Name | (26R,27S,44R,47R)-3,4,15,16,19,20,21,32,33,34,37,38,39,45,52,53,54-heptadecahydroxy-6,13,25,28,43,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.026,47.027,44.030,35.036,41]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,30,32,34,36,38,40,51,53-octadecaene-7,12,24,29,42,50-hexone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1084.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1084.07 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1084.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.458463579487182 |
| Inchi | InChI=1S/C48H28O30/c49-11-2-7-16(29(57)26(11)54)17-8(3-12(50)27(55)30(17)58)45(68)78-41-40(77-44(7)67)37-14(73-48(41)71)5-72-42(65)10-1-6(24(52)34(62)25(10)53)15-22-20-21-23(47(70)76-38(20)35(63)32(15)60)19(33(61)36(64)39(21)75-46(22)69)18-9(43(66)74-37)4-13(51)28(56)31(18)59/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=CC(=C(C(=C3O)O)O)C(=O)O1)C(=C92)C(=O)O8)O)O)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients