[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56950631
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C34H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCDNZCAJSVCMDQ-ZNNDDTJDSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.852 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.445 |
| Compound Name | [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.570191111627909 |
| Inchi | InChI=1S/C34H46O9/c1-9-17(2)31(37)43-30-28-29-32(5,16-40-28)25(41-19(4)35)14-24(36)33(29,6)23-13-26(38-8)42-22-12-21(20-10-11-39-15-20)18(3)27(22)34(23,30)7/h9-11,15,21-26,28-30,36H,12-14,16H2,1-8H3/b17-9+/t21-,22+,23-,24+,25-,26-,28-,29+,30-,32-,33+,34-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@@H](C[C@@H]5O[C@H](C4)OC)C6=COC=C6)C)C)C)O)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients