[3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[5-oxo-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenoxy]oxan-2-yl]methoxy]prop-2-enylidene]oxidanium
PubChem CID: 102376945
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| Topological Polar Surface Area | 481.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[5-oxo-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenoxy]oxan-2-yl]methoxy]prop-2-enylidene]oxidanium |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C57H63O31+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRSZLKOMYLAKML-LHKMMSPXSA-O |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.104 |
| Rotatable Bond Count | 21.0 |
| Logd | -0.165 |
| Compound Name | [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[5-oxo-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenoxy]oxan-2-yl]methoxy]prop-2-enylidene]oxidanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1243.34 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1243.34 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1244.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.484374545454554 |
| Inchi | InChI=1S/C57H62O31/c58-18-34-41(66)45(70)49(74)54(85-34)80-27-15-29(62)28-17-33(84-57-50(75)46(71)42(67)35(19-59)86-57)53(81-30(28)16-27)24-13-31(82-55-51(76)47(72)43(68)36(87-55)20-78-38(63)11-5-22-1-7-25(60)8-2-22)40(65)32(14-24)83-56-52(77)48(73)44(69)37(88-56)21-79-39(64)12-6-23-3-9-26(61)10-4-23/h1-17,34-37,41-52,54-61,65-77H,18-21H2/p+1/t34-,35-,36-,37-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51-,52-,54-,55-,56-,57-/m1/s1 |
| Smiles | C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=CC(=C3)C4=C(C=C5C(=CC(=CC5=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O4)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C=CC9=CC=C(C=C9)O)O)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Nigra (Plant) Rel Props:Source_db:cmaup_ingredients