(5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
PubChem CID: 54582487
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| Compound Synonyms | CHEMBL1774771 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C30H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBJBPTHRQGMFOK-ZRAWXLKHSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -2.681 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.212 |
| Compound Name | (5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5117610279069797 |
| Inchi | InChI=1S/C30H40O13/c31-15-30(39)16-41-29(27(30)38)40-14-23-24(35)25(36)26(37)28(43-23)42-22(12-6-18-3-9-20(33)10-4-18)13-21(34)11-5-17-1-7-19(32)8-2-17/h1-4,7-10,22-29,31-33,35-39H,5-6,11-16H2/t22-,23+,24+,25-,26+,27-,28+,29+,30+/m0/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](CCC3=CC=C(C=C3)O)CC(=O)CCC4=CC=C(C=C4)O)O)O)O)O)(CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Firma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all