methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID: 162979576
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C30H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBCMGDNFDRNGGZ-VSXWJSSQSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -2.521 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.167 |
| Compound Name | methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 616.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.450155490909093 |
| Inchi | InChI=1S/C30H32O14/c1-14(41-21(33)8-5-15-3-6-16(32)7-4-15)18-11-30(44-27(18)38)10-9-17-19(26(37)39-2)13-40-28(22(17)30)43-29-25(36)24(35)23(34)20(12-31)42-29/h3-11,13-14,17,20,22-25,28-29,31-32,34-36H,12H2,1-2H3/t14-,17+,20+,22+,23+,24-,25+,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)OC(=O)C=CC5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paullinia Cupana (Plant) Rel Props:Source_db:cmaup_ingredients