[(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 163011989
Connections displayed (default: 10).
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| Topological Polar Surface Area | 800.0 |
|---|---|
| Hydrogen Bond Donor Count | 26.0 |
| Heavy Atom Count | 123.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C75H52O48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJQJRQGNRYKLPV-DFKPXBEKSA-N |
| Fcsp3 | 0.16 |
| Logs | -3.937 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.648 |
| Compound Name | [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1720.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1720.16 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 1721.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.41907464878049 |
| Inchi | InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)111-14-37-60-62(120-67(103)17-5-28(80)44(88)29(81)6-17)64-75(116-37)123-71(107)21-12-35(50(94)54(98)41(21)39-19(69(105)122-64)8-31(83)46(90)52(39)96)114-58-23(10-33(85)48(92)56(58)100)73(109)121-63-61(119-66(102)16-3-26(78)43(87)27(79)4-16)59-36(115-74(63)110)13-112-68(104)18-7-30(82)45(89)51(95)38(18)40-20(70(106)117-59)11-34(49(93)53(40)97)113-57-22(72(108)118-60)9-32(84)47(91)55(57)99/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60+,61+,62+,63+,64+,74+,75+/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@@H]([C@H](O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@H]7[C@H]([C@H]([C@H]([C@H](O7)COC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9OC2=C(C(=C(C(=C2)C(=O)O3)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C16)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| Nring | 15.0 |
| 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