(-)-(7'S,8'S)-threo-carolignan Y
PubChem CID: 49831493
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| Compound Synonyms | (-)-(7'S,8'S)-threo-carolignan Y, CHEBI:70668, Q27139000 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-2-methoxyphenoxy]-3-methoxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C40H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJRGSDSGSICBNP-LJAWTHKASA-N |
| Fcsp3 | 0.25 |
| Logs | -4.284 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.164 |
| Compound Name | (-)-(7'S,8'S)-threo-carolignan Y |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 714.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.545575261538462 |
| Inchi | InChI=1S/C40H42O12/c1-46-34-22-28(9-16-31(34)42)12-20-38(44)50-21-5-6-27-10-18-33(36(23-27)48-3)52-37(40(49-4)29-13-17-32(43)35(24-29)47-2)25-51-39(45)19-11-26-7-14-30(41)15-8-26/h7-20,22-24,37,40-43H,5-6,21,25H2,1-4H3/b19-11+,20-12+/t37-,40-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O[C@@H](COC(=O)/C=C/C3=CC=C(C=C3)O)[C@H](C4=CC(=C(C=C4)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Durio Oxleyanus (Plant) Rel Props:Source_db:cmaup_ingredients