[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-8-(furan-3-yl)-17-hydroxy-4-methoxy-1,9,11,16-tetramethyl-12-[(E)-2-methylbut-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56950494
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| 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)-8-(furan-3-yl)-17-hydroxy-4-methoxy-1,9,11,16-tetramethyl-12-[(E)-2-methylbut-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C37H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBSIEOAPTGVBMH-OKSSFGDHSA-N |
| Fcsp3 | 0.6756756756756757 |
| Logs | -5.179 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.839 |
| Compound Name | [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-8-(furan-3-yl)-17-hydroxy-4-methoxy-1,9,11,16-tetramethyl-12-[(E)-2-methylbut-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.502982382608697 |
| Inchi | InChI=1S/C37H50O9/c1-10-19(3)33(39)45-27-16-26(38)35(6)18-43-30-31(35)36(27,7)25-15-28(41-9)44-24-14-23(22-12-13-42-17-22)21(5)29(24)37(25,8)32(30)46-34(40)20(4)11-2/h10-13,17,23-28,30-32,38H,14-16,18H2,1-9H3/b19-10+,20-11+/t23-,24+,25-,26-,27+,28-,30-,31+,32-,35-,36+,37-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4C[C@@H](O[C@H]5C[C@H](C(=C5[C@@]4([C@@H]3OC(=O)/C(=C/C)/C)C)C)C6=COC=C6)OC)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients