[(1R,2S,8R,9S,27R,29S,30R,39R)-1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 10373760
Connections displayed (default: 10).
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| Topological Polar Surface Area | 447.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,8R,9S,27R,29S,30R,39R)-1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C44H32O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLIDGKWTTDJVIN-OZMZSAIPSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.772 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.48 |
| Compound Name | [(1R,2S,8R,9S,27R,29S,30R,39R)-1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 992.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 992.113 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 992.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.047261445070426 |
| Inchi | InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)69-36-35-33(67-41(15)62)21(66-42(36)70-37(58)11-2-16(46)27(52)17(47)3-11)9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(39(60)68-35)5-19(49)29(54)32(24)57/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33-,35+,36-,42+,43+,44-/m1/s1 |
| Smiles | CC(=O)C[C@@]1(C(=O)C=C2[C@@H]3[C@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@@H]6[C@@H]([C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients