[(10R,11S,13R,31R,32S)-27-[5-[[(10R,11S,13R,31R,32S)-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23,25,27,35,37-dodecaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 163045920
Connections displayed (default: 10).
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| Topological Polar Surface Area | 877.0 |
|---|---|
| Hydrogen Bond Donor Count | 29.0 |
| Heavy Atom Count | 134.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11S,13R,31R,32S)-27-[5-[[(10R,11S,13R,31R,32S)-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23,25,27,35,37-dodecaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C82H54O52 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGSLDKSUNBFVSD-UTIVGCTBSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -2.959 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.645 |
| Compound Name | [(10R,11S,13R,31R,32S)-27-[5-[[(10R,11S,13R,31R,32S)-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23,25,27,35,37-dodecaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl] 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 | -13.872391683582094 |
| Inchi | InChI=1S/C82H54O52/c83-25-1-14(2-26(84)47(25)95)71(112)133-81-70-68(130-79(120)24-6-17(44(92)61(109)46(24)94)37-19(76(117)132-70)8-29(87)50(98)55(37)103)65-35(126-81)13-123-74(115)21-10-31(89)53(101)58(106)40(21)41-42(80(121)128-65)66(63(111)62(110)59(41)107)124-33-4-15(3-27(85)48(33)96)72(113)134-82-69-67(129-78(119)23-5-16(43(91)60(108)45(23)93)36-18(75(116)131-69)7-28(86)49(97)54(36)102)64-34(125-82)12-122-73(114)20-9-30(88)51(99)56(104)38(20)39-22(77(118)127-64)11-32(90)52(100)57(39)105/h1-11,34-35,64-65,67-70,81-111H,12-13H2/t34-,35-,64-,65-,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)OC5=C(C(=C(C6=C5C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)O[C@H]([C@H]9[C@H]7OC(=O)C2=C(C(=C(C(=C2)C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)O)C(=O)O3)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 Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Echium Pininana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rubus Adenotrichos (Plant) Rel Props:Source_db:cmaup_ingredients