(27R,29S,30R,31R,32S)-3,4,15,16,19,20,21,29,30,31,36,37,38-tridecahydroxy-6,13,25,28,33-pentaoxaoctacyclo[33.3.1.02,11.05,10.08,17.09,14.018,23.027,32]nonatriaconta-1(39),2,4,8,10,14,16,18,20,22,35,37-dodecaene-7,12,24,34-tetrone
PubChem CID: 153274339
Connections displayed (default: 10).
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| Topological Polar Surface Area | 377.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (27R,29S,30R,31R,32S)-3,4,15,16,19,20,21,29,30,31,36,37,38-tridecahydroxy-6,13,25,28,33-pentaoxaoctacyclo[33.3.1.02,11.05,10.08,17.09,14.018,23.027,32]nonatriaconta-1(39),2,4,8,10,14,16,18,20,22,35,37-dodecaene-7,12,24,34-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C34H22O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSIRGMIVWUBXFB-FVAJSQOJSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -6.211 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.44 |
| Compound Name | (27R,29S,30R,31R,32S)-3,4,15,16,19,20,21,29,30,31,36,37,38-tridecahydroxy-6,13,25,28,33-pentaoxaoctacyclo[33.3.1.02,11.05,10.08,17.09,14.018,23.027,32]nonatriaconta-1(39),2,4,8,10,14,16,18,20,22,35,37-dodecaene-7,12,24,34-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.06 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.06 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 782.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.290173600000003 |
| Inchi | InChI=1S/C34H22O22/c35-7-2-5-10(19(39)18(7)38)11-15-13-12-14(32(49)55-29(13)24(44)21(11)41)9(20(40)23(43)28(12)56-33(15)50)4-1-6(17(37)22(42)16(4)36)31(48)54-27-8(3-52-30(5)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)OC(=O)C3=C(C(=C(C(=C3)C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients