(2R,3R)-4-[(1R,2S)-3-[[(2R,3R)-6-carboxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-4-yl]oxycarbonyl]-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID: 101231539
Connections displayed (default: 10).
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| Topological Polar Surface Area | 441.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R)-4-[(1R,2S)-3-[[(2R,3R)-6-carboxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-4-yl]oxycarbonyl]-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C52H46O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQEKKTRQFRWOBO-HSHJJXBSSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.567 |
| Rotatable Bond Count | 21.0 |
| Logd | 0.551 |
| Compound Name | (2R,3R)-4-[(1R,2S)-3-[[(2R,3R)-6-carboxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-4-yl]oxycarbonyl]-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1086.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1086.23 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1086.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.762459107692313 |
| Inchi | InChI=1S/C52H46O26/c53-19-35(63)45-47(77-41(65)9-3-21-1-6-27(55)30(58)11-21)37(17-39(73-45)49(67)68)75-51(71)26-13-24-15-33(61)34(62)16-25(24)43(23-5-8-29(57)32(60)14-23)44(26)52(72)76-38-18-40(50(69)70)74-46(36(64)20-54)48(38)78-42(66)10-4-22-2-7-28(56)31(59)12-22/h1-18,35-38,43-48,53-64H,19-20H2,(H,67,68)(H,69,70)/b9-3+,10-4+/t35?,36?,37?,38?,43-,44-,45-,46-,47-,48-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@H](OC(=CC2OC(=O)[C@H]3[C@@H](C4=CC(=C(C=C4C=C3C(=O)OC5C=C(O[C@@H]([C@@H]5OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C(CO)O)C(=O)O)O)O)C7=CC(=C(C=C7)O)O)C(=O)O)C(CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Trilobata (Plant) Rel Props:Source_db:cmaup_ingredients