2-(2-phenylethyl)-5-[[(5S,8S)-5,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-6-yl]oxy]-8-[[(6S,7R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one
PubChem CID: 5316901
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-(2-phenylethyl)-5-[[(5S,8S)-5,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-6-yl]oxy]-8-[[(6S,7R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C51H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFSYVFWMPSJRPR-ZGSNPGDPSA-N |
| Fcsp3 | 0.2745098039215686 |
| Logs | -4.007 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.353 |
| Compound Name | 2-(2-phenylethyl)-5-[[(5S,8S)-5,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-6-yl]oxy]-8-[[(6S,7R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 882.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.331857615384618 |
| Inchi | InChI=1S/C51H46O14/c52-33-24-30(19-16-27-10-4-1-5-11-27)61-47-37(65-50-40-35(54)26-32(21-18-29-14-8-3-9-15-29)63-49(40)43(57)42(56)44(50)58)23-22-36(38(33)47)64-51-41(55)39-34(53)25-31(62-48(39)45(59)46(51)60)20-17-28-12-6-2-7-13-28/h1-15,22-26,41-46,50-51,55-60H,16-21H2/t41-,42-,43?,44-,45-,46?,50?,51?/m0/s1 |
| Smiles | C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H](C(C([C@H]3O)OC4=C5C(=O)C=C(OC5=C(C=C4)OC6[C@H]([C@H](C(C7=C6C(=O)C=C(O7)CCC8=CC=CC=C8)O)O)O)CCC9=CC=CC=C9)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients