[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] (E)-2-methylbut-2-enoate
PubChem CID: 102074334
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4781510 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C41H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFDCZYNTWIILKO-QNRDADSZSA-N |
| Fcsp3 | 0.5365853658536586 |
| Logs | -6.001 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.24 |
| Compound Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 684.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.315321200000001 |
| Inchi | InChI=1S/C41H48O9/c1-8-23(2)38(44)50-30-20-31(49-32(42)15-14-25-12-10-9-11-13-25)40(5)29(19-33(43)45-7)41(6)34-24(3)27(26-16-17-46-21-26)18-28(34)48-37(41)35-36(40)39(30,4)22-47-35/h8-17,21,27-31,35-37H,18-20,22H2,1-7H3/b15-14+,23-8+/t27-,28-,29-,30-,31+,35-,36+,37-,39-,40+,41-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]([C@]3([C@@H]([C@H]4[C@H]2[C@@]1(CO4)C)O[C@H]5C3=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)OC(=O)/C=C/C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azadirachta (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Melia Composita (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Melia Dubia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Reference: