(2S,3R,4R,5R,6S)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 163026274
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C27H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKBLRWHYLYZGFT-GBQGTLLSSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.047 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.724 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8434441076923105 |
| Inchi | InChI=1S/C27H38O12/c1-14-22(30)24(32)25(33)27(37-14)39-17-8-7-16(12-18(17)34-2)23(31)21(13-29)38-26-19(35-3)10-15(6-5-9-28)11-20(26)36-4/h7-8,10-12,14,21-25,27-33H,5-6,9,13H2,1-4H3/t14-,21-,22-,23+,24+,25+,27-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@H]([C@H](CO)OC3=C(C=C(C=C3OC)CCCO)OC)O)OC)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrocedrus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients