(4R,8R,18R,22R,26R)-12,14,30,32-Tetrahydroxy-4,8,18,22,26-pentamethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone
PubChem CID: 197615
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| Compound Synonyms | BK223 C, 151379-39-4, (4R,8R,18R,22R,26R)-12,14,30,32-Tetrahydroxy-4,8,18,22,26-pentamethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone, BK223-C, DTXSID90934249, CHEBI:203602, 2,4,18,20-Tetrahydroxy-7,11,15,23,27-pentamethyl-7,8,11,12,15,16,23,24,27,28-decahydro-5H,9H,13H,21H,25H-dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosine-5,9,13,21,25-pentone |
|---|---|
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-4,8,18,22,26-pentamethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C32H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIOHDYUFQITWAX-FVVUREQNSA-N |
| Fcsp3 | 0.46875 |
| Logs | -3.941 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.186 |
| Compound Name | (4R,8R,18R,22R,26R)-12,14,30,32-Tetrahydroxy-4,8,18,22,26-pentamethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 646.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1544238782608724 |
| Inchi | InChI=1S/C32H38O14/c1-15-6-20-11-22(33)13-24(35)29(20)31(40)45-18(4)9-27(38)43-16(2)7-21-12-23(34)14-25(36)30(21)32(41)46-19(5)10-28(39)44-17(3)8-26(37)42-15/h11-19,33-36H,6-10H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC3=C(C(=CC(=C3)O)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O1)C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients