[(2S)-1-[3,10-dihydroxy-12-[(2S)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] (3R)-3-hydroxybutanoate
PubChem CID: 163039796
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S)-1-[3,10-dihydroxy-12-[(2S)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] (3R)-3-hydroxybutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C38H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCEPEKJONXSPNV-BDXSIMOUSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -7.633 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.136 |
| Compound Name | [(2S)-1-[3,10-dihydroxy-12-[(2S)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] (3R)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 722.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5547033846153875 |
| Inchi | InChI=1S/C38H42O14/c1-15(39)9-25(43)51-17(3)11-19-27-28-20(12-18(4)52-26(44)10-16(2)40)38(50-8)36(46)30-22(42)14-24(48-6)32(34(28)30)31-23(47-5)13-21(41)29(33(27)31)35(45)37(19)49-7/h13-18,39-40,45-46H,9-12H2,1-8H3/t15-,16-,17+,18+/m1/s1 |
| Smiles | C[C@@H](CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)C[C@H](C)OC(=O)C[C@@H](C)O)OC(=O)C[C@@H](C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lathyrus Cicera (Plant) Rel Props:Source_db:cmaup_ingredients