(-)-(7'S,8'S)-threo-carolignan X
PubChem CID: 49831491
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| Compound Synonyms | (-)-(7'S,8'S)-threo-carolignan X, CHEBI:70666, Q27138998 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3S)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-2-methoxyphenoxy]propyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C39H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLYDRQZJTMLSQL-GUOZKVRWSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.928 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.058 |
| Compound Name | (-)-(7'S,8'S)-threo-carolignan X |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 700.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.19740469411765 |
| Inchi | InChI=1S/C39H40O12/c1-46-33-21-27(8-15-30(33)41)11-19-37(43)49-20-4-5-26-9-17-32(35(22-26)48-3)51-36(39(45)28-12-16-31(42)34(23-28)47-2)24-50-38(44)18-10-25-6-13-29(40)14-7-25/h6-19,21-23,36,39-42,45H,4-5,20,24H2,1-3H3/b18-10+,19-11+/t36-,39-/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)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Durio Carinatus (Plant) Rel Props:Source_db:cmaup_ingredients