[(2S)-1-[3,10-dihydroxy-12-[(2S)-2-[(3S)-3-hydroxybutanoyl]oxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate
PubChem CID: 162928764
Connections displayed (default: 10).
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| Topological Polar Surface Area | 184.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S)-1-[3,10-dihydroxy-12-[(2S)-2-[(3S)-3-hydroxybutanoyl]oxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C41H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TULQDOOJDZNRFE-UFYCRDLUSA-N |
| Fcsp3 | 0.3170731707317073 |
| Logs | -5.583 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.946 |
| Compound Name | [(2S)-1-[3,10-dihydroxy-12-[(2S)-2-[(3S)-3-hydroxybutanoyl]oxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.0514958962963 |
| Inchi | InChI=1S/C41H40O13/c1-18(42)13-28(45)53-19(2)14-22-29-30-23(15-20(3)54-41(48)21-11-9-8-10-12-21)40(52-7)38(47)32-25(44)17-27(50-5)34(36(30)32)33-26(49-4)16-24(43)31(35(29)33)37(46)39(22)51-6/h8-12,16-20,42,46-47H,13-15H2,1-7H3/t18-,19-,20-/m0/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)C6=CC=CC=C6)OC(=O)C[C@H](C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lathyrus Cicera (Plant) Rel Props:Source_db:cmaup_ingredients