methyl (1S,4S,5R,9R,10R,13R,15S)-10-hydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 162968446
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4S,5R,9R,10R,13R,15S)-10-hydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C26H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOLMAWMHVXESDZ-OHOJPFGOSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.99 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.373 |
| Compound Name | methyl (1S,4S,5R,9R,10R,13R,15S)-10-hydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.128027000000001 |
| Inchi | InChI=1S/C26H38O5/c1-16(2)14-20(27)31-21-17(3)18-8-13-26(29)24(5)11-7-10-23(4,22(28)30-6)19(24)9-12-25(21,26)15-18/h14,18-19,21,29H,3,7-13,15H2,1-2,4-6H3/t18-,19-,21+,23-,24-,25+,26-/m1/s1 |
| Smiles | CC(=CC(=O)O[C@H]1C(=C)[C@@H]2CC[C@@]3([C@]1(C2)CC[C@H]4[C@]3(CCC[C@@]4(C)C(=O)OC)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Maytenus Buchananii (Plant) Rel Props:Source_db:cmaup_ingredients