(1R,2S)-5-[(5R,6S)-6-carboxy-7-[(2S,3R,4S,5S)-2-(carboxymethyl)-4,5-dihydroxyoxan-3-yl]oxycarbonyl-5-(3,4-dihydroxyphenyl)-2,3-dihydroxy-5,6-dihydronaphthalen-1-yl]-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid
PubChem CID: 101231534
Connections displayed (default: 10).
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| Topological Polar Surface Area | 387.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S)-5-[(5R,6S)-6-carboxy-7-[(2S,3R,4S,5S)-2-(carboxymethyl)-4,5-dihydroxyoxan-3-yl]oxycarbonyl-5-(3,4-dihydroxyphenyl)-2,3-dihydroxy-5,6-dihydronaphthalen-1-yl]-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C43H36O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZVOYXMWNIGTLX-VBLZVPQFSA-N |
| Fcsp3 | 0.2325581395348837 |
| Logs | -5.456 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.951 |
| Compound Name | (1R,2S)-5-[(5R,6S)-6-carboxy-7-[(2S,3R,4S,5S)-2-(carboxymethyl)-4,5-dihydroxyoxan-3-yl]oxycarbonyl-5-(3,4-dihydroxyphenyl)-2,3-dihydroxy-5,6-dihydronaphthalen-1-yl]-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.175 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.175 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 888.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.588388000000005 |
| Inchi | InChI=1S/C43H36O21/c44-21-3-1-13(5-23(21)46)30-17-9-25(48)36(53)32(15(17)7-19(40(56)57)34(30)41(58)59)33-16-8-20(43(62)64-39-28(11-29(51)52)63-12-27(50)38(39)55)35(42(60)61)31(18(16)10-26(49)37(33)54)14-2-4-22(45)24(47)6-14/h1-10,27-28,30-31,34-35,38-39,44-50,53-55H,11-12H2,(H,51,52)(H,56,57)(H,58,59)(H,60,61)/t27-,28-,30+,31+,34+,35+,38-,39-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=C(C(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)C5=C6C=C([C@H]([C@@H](C6=CC(=C5O)O)C7=CC(=C(C=C7)O)O)C(=O)O)C(=O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Trilobata (Plant) Rel Props:Source_db:cmaup_ingredients