[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 162906632
Connections displayed (default: 10).
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| Topological Polar Surface Area | 866.0 |
|---|---|
| Hydrogen Bond Donor Count | 28.0 |
| Heavy Atom Count | 134.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C82H54O52 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFMWJAGLUVZHDR-GQQKNUSESA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -4.844 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.894 |
| Compound Name | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1870.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1870.16 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 1871.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.355581235820898 |
| Inchi | InChI=1S/C82H54O52/c83-25-1-15(2-26(84)45(25)93)71(109)131-67-63-37(13-121-73(111)17-5-29(87)47(95)55(103)39(17)40-18(75(113)127-63)6-30(88)48(96)56(40)104)125-81(119)69(67)133-79(117)23-9-32(90)50(98)59(107)61(23)123-35-11-21-42(58(106)53(35)101)41-19(7-31(89)49(97)57(41)105)76(114)128-64-38(14-122-74(21)112)126-82(120)70(68(64)132-72(110)16-3-27(85)46(94)28(86)4-16)134-80(118)24-10-33(91)51(99)60(108)62(24)124-36-12-22-44-43-20(77(115)130-66(44)54(36)102)8-34(92)52(100)65(43)129-78(22)116/h1-12,37-38,63-64,67-70,81-108,119-120H,13-14H2/t37-,38-,63-,64-,67+,68+,69-,70-,81-,82-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)O)OC(=O)C7=CC(=C(C(=C7OC8=C(C9=C2C(=C8)C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O9)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostis Epigeios (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients