[(1S,2R,3S,18R,19S,36R,37S,39R,55R)-55-formyl-8,9,10,13,14,15,24,25,26,29,30,31,43,44,45,48,49,50-octadecahydroxy-5,21,34,53,57,60-hexaoxo-37-(3,4,5-trihydroxybenzoyl)oxy-4,17,20,35,38,41,54,56,61-nonaoxaundecacyclo[40.12.4.32,12.06,11.018,39.019,36.022,27.028,33.046,58.047,52.016,59]henhexaconta-6,8,10,12(59),13,15,22,24,26,28,30,32,42,44,46(58),47,49,51-octadecaen-3-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 44575176
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| Compound Synonyms | CHEMBL499656 |
|---|---|
| Topological Polar Surface Area | 741.0 |
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,3S,18R,19S,36R,37S,39R,55R)-55-formyl-8,9,10,13,14,15,24,25,26,29,30,31,43,44,45,48,49,50-octadecahydroxy-5,21,34,53,57,60-hexaoxo-37-(3,4,5-trihydroxybenzoyl)oxy-4,17,20,35,38,41,54,56,61-nonaoxaundecacyclo[40.12.4.32,12.06,11.018,39.019,36.022,27.028,33.046,58.047,52.016,59]henhexaconta-6,8,10,12(59),13,15,22,24,26,28,30,32,42,44,46(58),47,49,51-octadecaen-3-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C68H46O44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUMDEXQHHUHVHP-OAXFBVGPSA-N |
| Fcsp3 | 0.1617647058823529 |
| Logs | -4.052 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.238 |
| Compound Name | [(1S,2R,3S,18R,19S,36R,37S,39R,55R)-55-formyl-8,9,10,13,14,15,24,25,26,29,30,31,43,44,45,48,49,50-octadecahydroxy-5,21,34,53,57,60-hexaoxo-37-(3,4,5-trihydroxybenzoyl)oxy-4,17,20,35,38,41,54,56,61-nonaoxaundecacyclo[40.12.4.32,12.06,11.018,39.019,36.022,27.028,33.046,58.047,52.016,59]henhexaconta-6,8,10,12(59),13,15,22,24,26,28,30,32,42,44,46(58),47,49,51-octadecaen-3-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1566.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1566.14 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1567.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.07118925714286 |
| Inchi | InChI=1S/C68H46O44/c69-9-26-53-54-27(11-103-60(94)12-1-18(70)37(78)19(71)2-12)105-62(96)16-7-24(76)41(82)45(86)31(16)34-36(67(101)109-54)57(52(93)50(91)48(34)89)107-55-28(10-102-56-35(66(100)104-26)33(47(88)49(90)51(56)92)32-17(63(97)108-53)8-25(77)42(83)46(32)87)106-68(112-61(95)13-3-20(72)38(79)21(73)4-13)59-58(55)110-64(98)14-5-22(74)39(80)43(84)29(14)30-15(65(99)111-59)6-23(75)40(81)44(30)85/h1-9,26-28,53-55,58-59,68,70-93H,10-11H2/t26-,27-,28+,53+,54+,55+,58-,59+,68-/m0/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)OC7=C(C(=C(C8=C7C(=O)O[C@H]([C@@H](OC(=O)C9=CC(=C(C(=C98)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)[C@H]2[C@@H](OC(=O)C3=C(C4=C(C(=C(C=C4C(=O)O2)O)O)O)C(=C(C(=C3O1)O)O)O)C=O)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bredia Tuberculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients