(1S,2R,20R,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxaoctacyclo[27.13.3.02,20.05,10.011,16.023,28.033,45.034,39]pentatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-42-carboxylic acid
PubChem CID: 16142456
Connections displayed (default: 10).
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| Topological Polar Surface Area | 472.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,20R,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxaoctacyclo[27.13.3.02,20.05,10.011,16.023,28.033,45.034,39]pentatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-42-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C41H26O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICJUXTGGLYROIC-DFBSFWJCSA-N |
| Fcsp3 | 0.1219512195121951 |
| Logs | -4.606 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.547 |
| Compound Name | (1S,2R,20R,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxaoctacyclo[27.13.3.02,20.05,10.011,16.023,28.033,45.034,39]pentatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-42-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 950.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 950.066 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 950.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9897889882353 |
| Inchi | InChI=1S/C41H26O27/c42-10-1-6-15(26(50)22(10)46)16-7(2-11(43)23(47)27(16)51)39(61)66-33-14(5-64-37(6)59)65-38(60)8-3-12(44)24(48)28(52)17(8)19-21-20(31(55)32(56)30(19)54)18-9(4-13(45)25(49)29(18)53)40(62)68-35(36(57)58)34(33)67-41(21)63/h1-4,14,33-35,42-56H,5H2,(H,57,58)/t14-,33-,34+,35-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C(=C5C(=O)O3)C6=C(C(=C(C=C6C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients