(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecamethoxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
PubChem CID: 10748463
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| Compound Synonyms | CHEMBL449688 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecamethoxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C47H50O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBMLPYWHTNKEGI-ZNMOGHMFSA-N |
| Fcsp3 | 0.4042553191489361 |
| Logs | -4.683 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.237 |
| Compound Name | (1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecamethoxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 966.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 966.279 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 966.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.629840304347825 |
| Inchi | InChI=1S/C47H50O22/c1-52-23-14-19-28(37(60-9)32(23)56-5)29-20(15-24(53-2)33(57-6)38(29)61-10)44(49)67-36-27(18-65-43(19)48)66-47(64-13)42-41(36)68-45(50)21-16-25(54-3)34(58-7)39(62-11)30(21)31-22(46(51)69-42)17-26(55-4)35(59-8)40(31)63-12/h14-17,27,36,41-42,47H,18H2,1-13H3/t27-,36-,41+,42-,47?/m1/s1 |
| Smiles | COC1[C@H]2[C@H]([C@H]3[C@H](O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)OC)OC)OC)OC)OC)OC)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O2)OC)OC)OC)OC)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients