(2R,8S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-16,21-dihydroxy-22-methoxy-5,13,20,25-tetramethyl-9-methylidene-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-triene-4,24-dione
PubChem CID: 54671618
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3808702 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,8S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-16,21-dihydroxy-22-methoxy-5,13,20,25-tetramethyl-9-methylidene-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-triene-4,24-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C31H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTBLNKUNAKLOPZ-FTBTWKQCSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -5.111 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.883 |
| Compound Name | (2R,8S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-16,21-dihydroxy-22-methoxy-5,13,20,25-tetramethyl-9-methylidene-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-triene-4,24-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.442957200000003 |
| Inchi | InChI=1S/C31H34O7/c1-11-14-7-17(14)27(4)15(11)8-16-12(2)24(32)37-30(16)20(27)10-29(35)19-9-18(19)28(5)23(29)22(30)21-13(3)25(33)38-31(21,36-6)26(28)34/h14-15,17-20,26,34-35H,1,7-10H2,2-6H3/t14-,15+,17-,18-,19+,20+,26-,27-,28+,29+,30+,31+/m1/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2(C6=C7[C@]([C@@H]8C[C@@H]8[C@]7(C5)O)([C@H]([C@@]9(C6=C(C(=O)O9)C)OC)O)C)OC1=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients