methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(3,4-dihydroxyphenyl)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: 162964148
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(3,4-dihydroxyphenyl)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 | 0.2 |
| Molecular Formula | C30H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCLFGZGORFPVLX-UAVQHEAGSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -2.282 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.508 |
| Compound Name | methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(3,4-dihydroxyphenyl)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 | 632.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 632.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3203068666666686 |
| Inchi | InChI=1S/C30H32O15/c1-13(42-21(34)6-4-14-3-5-18(32)19(33)9-14)16-10-30(45-27(16)39)8-7-15-17(26(38)40-2)12-41-28(22(15)30)44-29-25(37)24(36)23(35)20(11-31)43-29/h3-10,12-13,15,20,22-25,28-29,31-33,35-37H,11H2,1-2H3/t13-,15+,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)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