[(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate
PubChem CID: 155524221
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| Compound Synonyms | CHEMBL4454084 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C42H54O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPMUXFMXAPDYAS-NEPFBVTBSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -5.358 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.565 |
| Compound Name | [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-15-pentanoyloxy-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 750.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.707086918518518 |
| Inchi | InChI=1S/C42H54O12/c1-9-12-14-30(43)50-33(37(47)48-8)34-40(6)22-29-41(34,7)27-16-18-39(5)28(20-32(45)51-35(39)25-17-19-49-23-25)26(27)21-42(53-29,54-31(44)15-13-10-2)38(40)52-36(46)24(4)11-3/h11,17,19-21,23,27,29,33-35,38H,9-10,12-16,18,22H2,1-8H3/b24-11+/t27-,29-,33+,34+,35-,38-,39+,40+,41-,42+/m0/s1 |
| Smiles | CCCCC(=O)O[C@H]([C@@H]1[C@]2(C[C@H]3[C@@]1([C@H]4CC[C@]5([C@@H](OC(=O)C=C5C4=C[C@@]([C@H]2OC(=O)/C(=C/C)/C)(O3)OC(=O)CCCC)C6=COC=C6)C)C)C)C(=O)OC |
| 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