[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,3,7-trimethyl-10-oxo-15-propanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155514579
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4440728 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,3,7-trimethyl-10-oxo-15-propanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C35H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBFRSKXSCLJDQP-ZRJWGAKISA-N |
| Fcsp3 | 0.6 |
| Logs | -4.067 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.704 |
| Compound Name | [(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,3,7-trimethyl-10-oxo-15-propanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 638.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6963367826086975 |
| Inchi | InChI=1S/C35H42O11/c1-8-18(3)29(39)44-31-33(5)16-23-34(6,27(33)26(38)30(40)41-7)21-10-12-32(4)22(14-25(37)43-28(32)19-11-13-42-17-19)20(21)15-35(31,45-23)46-24(36)9-2/h8,11,13-15,17,21,23,26-28,31,38H,9-10,12,16H2,1-7H3/b18-8+/t21-,23-,26+,27+,28-,31-,32+,33+,34-,35+/m0/s1 |
| Smiles | CCC(=O)O[C@@]12C=C3[C@H](CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@]6([C@@H](O1)C[C@]([C@H]6[C@H](C(=O)OC)O)([C@@H]2OC(=O)/C(=C/C)/C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients