7-Hydroxy-2-(7-hydroxy-5-isopropyl-6-methoxy-3-methyl-1,4-dioxo-2-naphthyl)-5-isopropyl-6-methoxy-3-methyl-naphthalene-1,4-dione
PubChem CID: 71591523
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| Compound Synonyms | 6,6'-Dimethoxyapogossypolone, 7-hydroxy-2-(7-hydroxy-5-isopropyl-6-methoxy-3-methyl-1,4-dioxo-2-naphthyl)-5-isopropyl-6-methoxy-3-methyl-naphthalene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2-(7-hydroxy-6-methoxy-3-methyl-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C30H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFLDOFKTOALMOV-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.917 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.966 |
| Compound Name | 7-Hydroxy-2-(7-hydroxy-5-isopropyl-6-methoxy-3-methyl-1,4-dioxo-2-naphthyl)-5-isopropyl-6-methoxy-3-methyl-naphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.014268610526318 |
| Inchi | InChI=1S/C30H30O8/c1-11(2)19-23-15(9-17(31)29(19)37-7)27(35)21(13(5)25(23)33)22-14(6)26(34)24-16(28(22)36)10-18(32)30(38-8)20(24)12(3)4/h9-12,31-32H,1-8H3 |
| Smiles | CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C(=O)C4=C(C(=C(C=C4C3=O)O)OC)C(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients