(12S,13Z,16R)-11-hydroxy-13-[(2E)-2-[(12S,16R)-11-hydroxy-5,5,9-trimethyl-14,18-dioxo-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecan-13-ylidene]ethylidene]-5,5,9-trimethyl-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecane-14,18-dione
PubChem CID: 101221496
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (12S,13Z,16R)-11-hydroxy-13-[(2E)-2-[(12S,16R)-11-hydroxy-5,5,9-trimethyl-14,18-dioxo-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecan-13-ylidene]ethylidene]-5,5,9-trimethyl-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecane-14,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C40H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NASNJZWUJHPRGA-CAKXUEFHSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.444 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.421 |
| Compound Name | (12S,13Z,16R)-11-hydroxy-13-[(2E)-2-[(12S,16R)-11-hydroxy-5,5,9-trimethyl-14,18-dioxo-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecan-13-ylidene]ethylidene]-5,5,9-trimethyl-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecane-14,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 690.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.956846000000005 |
| Inchi | InChI=1S/C40H50O10/c1-33(2)13-7-15-35(5)21(33)11-17-37-25-23(39(45,29(35)37)31(43)49-37)19(27(41)47-25)9-10-20-24-26(48-28(20)42)38-18-12-22-34(3,4)14-8-16-36(22,6)30(38)40(24,46)32(44)50-38/h9-10,21-26,29-30,45-46H,7-8,11-18H2,1-6H3/b19-9-,20-10+/t21?,22?,23-,24-,25+,26+,29?,30?,35?,36?,37?,38?,39?,40?/m0/s1 |
| Smiles | CC1(CCCC2(C1CCC34C2C([C@@H]\5[C@H]3OC(=O)/C5=C/C=C\6/[C@H]7[C@H](C89CCC1C(CCCC1(C8C7(C(=O)O9)O)C)(C)C)OC6=O)(C(=O)O4)O)C)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients