[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-2-methoxy-2-oxo-1-propanoyloxyethyl]-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: 155520301
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| Compound Synonyms | CHEMBL4449025 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| 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)-2-methoxy-2-oxo-1-propanoyloxyethyl]-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 | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C38H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDTQLQVFCSFVFL-BXDOCBIGSA-N |
| Fcsp3 | 0.6052631578947368 |
| Logs | -5.088 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.367 |
| Compound Name | [(1R,2R,3R,4S,7R,8R,15R,17S,19S)-8-(furan-3-yl)-2-[(1R)-2-methoxy-2-oxo-1-propanoyloxyethyl]-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 | 694.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 694.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.4946988 |
| Inchi | InChI=1S/C38H46O12/c1-9-20(4)32(42)48-34-36(6)18-25-37(7,30(36)29(33(43)44-8)46-26(39)10-2)23-12-14-35(5)24(16-28(41)47-31(35)21-13-15-45-19-21)22(23)17-38(34,49-25)50-27(40)11-3/h9,13,15-17,19,23,25,29-31,34H,10-12,14,18H2,1-8H3/b20-9+/t23-,25-,29+,30+,31-,34-,35+,36+,37-,38+/m0/s1 |
| Smiles | CCC(=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)CC)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