[(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoate
PubChem CID: 16176993
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 877.0 |
|---|---|
| Hydrogen Bond Donor Count | 29.0 |
| Heavy Atom Count | 134.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C82H56O52 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDXYBJAIJZFTCY-KSIGNPRKSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -3.828 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.582 |
| Compound Name | [(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1872.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1872.17 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 1873.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.611890883582095 |
| Inchi | InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)122-14-39-66(68-70(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)132-79(120)23-11-36(93)53(101)60(108)44(23)42-21(77(118)130-68)9-34(91)51(99)58(42)106)128-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-19(7-32(89)54(102)61(45)109)75(116)127-65-40(15-123-74(24)115)126-82(134-73(114)18-5-30(87)49(97)31(88)6-18)69-67(65)129-76(117)20-8-33(90)50(98)57(105)41(20)43-22(78(119)131-69)10-35(92)52(100)59(43)107/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O[C@@H]1[C@H](O[C@H]([C@H]2[C@H]1OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 15.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Trilocularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Ciliaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients