Cercosporin, pure
PubChem CID: 360901
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| Compound Synonyms | CERCOSPORIN, UNII-DK0O6YH55G, 35082-49-6, CERCOSPORIN, PURE, CHEBI:3556, CHEMBL2323033, CGP-049090, 7,19-dihydroxy-5,21-bis[(2S)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione, AC1L7HLI, AC1Q6BG4, NSC-153111, CGP049090, SCHEMBL15185706, GLXC-01619, BDBM50094484, HB3826, NSC153111, NSC623610, NSC-623610, F82362, Q27106130, 7,19-dihydroxy-5,21-bis[(2S)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.0(2),(1)(1).0(3),?.0?,(2)(2).0(1)?,(2)(3)]tricosa-1(23),2,4(22),5,7,10,15,18,20-nonaene-9,17-dione |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 7,19-dihydroxy-5,21-bis[(2S)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C29H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXLWQNCWIIZUQT-QWRGUYRKSA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -6.925 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.551 |
| Compound Name | Cercosporin, pure |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.714192579487181 |
| Inchi | InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11-/m0/s1 |
| Smiles | C[C@@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@H](C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Source_db:cmaup_ingredients