methyl (2Z)-2-[(1S,9S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36S)-9,18,30-trihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate
PubChem CID: 162873379
Connections displayed (default: 10).
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| Topological Polar Surface Area | 209.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (2Z)-2-[(1S,9S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36S)-9,18,30-trihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C40H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHCXHKSHMYZRPK-CROFDJDHSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.57 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.007 |
| Compound Name | methyl (2Z)-2-[(1S,9S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36S)-9,18,30-trihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 748.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 748.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.167723600000002 |
| Inchi | InChI=1S/C40H44O14/c1-15-6-27(42)53-14-39(49)23-9-22(23)37(3)25(39)10-21-19(13-51-28(43)11-24(41)36(48)52-12-15)35(47)54-40(21)26(37)8-18-17-7-20(17)38(4)30(18)31(40)29(32(44)33(38)45)16(2)34(46)50-5/h6,17,20,22-26,31,33,41,45,49H,7-14H2,1-5H3/b15-6+,29-16-/t17-,20-,22-,23+,24+,25+,26+,31+,33+,37+,38+,39+,40+/m1/s1 |
| Smiles | C/C/1=C\C(=O)OC[C@@]2([C@H]3C[C@H]3[C@]4([C@@H]2CC5=C(COC(=O)C[C@@H](C(=O)OC1)O)C(=O)O[C@]56[C@H]4CC7=C8[C@@H]6/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]8([C@H]9[C@@H]7C9)C)O)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients