[(11R,12S,13R,14R,16S,33R,34S,35R,53R,55S)-4,5,6,13,21,22,26,27,28,40,41,42,45,46,47,60,61-heptadecahydroxy-14-(hydroxymethyl)-9,18,31,37,50,57-hexaoxo-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,36,51,54,56-decaoxadecacyclo[56.2.2.119,23.03,8.011,16.025,30.033,55.035,53.038,43.044,49]trihexaconta-1(60),3,5,7,19,21,23(63),25,27,29,38,40,42,44,46,48,58,61-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 16143849
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| Compound Synonyms | CHEMBL2375774 |
|---|---|
| Topological Polar Surface Area | 733.0 |
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(11R,12S,13R,14R,16S,33R,34S,35R,53R,55S)-4,5,6,13,21,22,26,27,28,40,41,42,45,46,47,60,61-heptadecahydroxy-14-(hydroxymethyl)-9,18,31,37,50,57-hexaoxo-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,36,51,54,56-decaoxadecacyclo[56.2.2.119,23.03,8.011,16.025,30.033,55.035,53.038,43.044,49]trihexaconta-1(60),3,5,7,19,21,23(63),25,27,29,38,40,42,44,46,48,58,61-octadecaen-12-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C68H50O44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFUDAMHTVMSQNA-WXZXAZFGSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.152 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.49 |
| Compound Name | [(11R,12S,13R,14R,16S,33R,34S,35R,53R,55S)-4,5,6,13,21,22,26,27,28,40,41,42,45,46,47,60,61-heptadecahydroxy-14-(hydroxymethyl)-9,18,31,37,50,57-hexaoxo-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,36,51,54,56-decaoxadecacyclo[56.2.2.119,23.03,8.011,16.025,30.033,55.035,53.038,43.044,49]trihexaconta-1(60),3,5,7,19,21,23(63),25,27,29,38,40,42,44,46,48,58,61-octadecaen-12-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1570.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1570.17 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1571.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.477187657142862 |
| Inchi | InChI=1S/C68H50O44/c69-13-35-46(88)55(107-59(93)15-1-23(70)39(81)24(71)2-15)57-67(103-35)112-62(96)18-5-27(74)41(83)34(8-18)102-51-21(11-30(77)44(86)49(51)91)65(99)110-58-56(108-60(94)16-3-25(72)40(82)26(73)4-16)54-36(14-101-63(97)19-9-28(75)42(84)47(89)37(19)38-20(64(98)106-54)10-29(76)43(85)48(38)90)104-68(58)111-61(95)17-6-32(79)53(33(80)7-17)105-52-22(66(100)109-57)12-31(78)45(87)50(52)92/h1-12,35-36,46,54-58,67-92H,13-14H2/t35-,36-,46-,54-,55+,56+,57-,58-,67+,68+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6OC(=O)C7=CC(=C(C(=C7)OC8=C(C(=C(C=C8C(=O)O3)O)O)O)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)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 | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients