3-[3-[5-(3-butoxy-3-oxopropyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
PubChem CID: 11422101
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[3-[5-(3-butoxy-3-oxopropyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C30H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKMGHGDVBFBDHM-ZHTDWIAYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -5.128 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.944 |
| Compound Name | 3-[3-[5-(3-butoxy-3-oxopropyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.969111427906978 |
| Inchi | InChI=1S/C30H40O13/c1-4-5-10-41-24(34)9-7-17-11-18(25(35)20(13-17)39-2)19-12-16(6-8-23(32)33)14-21(40-3)29(19)43-30-28(38)27(37)26(36)22(15-31)42-30/h11-14,22,26-28,30-31,35-38H,4-10,15H2,1-3H3,(H,32,33)/t22-,26-,27+,28-,30+/m1/s1 |
| Smiles | CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients