Isomarchantin C
PubChem CID: 13831039
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| Compound Synonyms | isomarchantin C, 2,16-dioxapentacyclo(22.2.2.13,7.117,21.010,15)triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,14-diol, 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,14-diol, CHEMBL462746, 110267-43-1 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C28H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTXTVDLVUWOMKO-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -6.462 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.468 |
| Compound Name | Isomarchantin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.298275200000001 |
| Inchi | InChI=1S/C28H24O4/c29-25-16-12-21-9-13-22-4-2-6-26(30)28(22)32-24-5-1-3-20(17-24)8-7-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2 |
| Smiles | C1CC2=CC(=CC=C2)OC3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients