[(1R,4R,9S,10R,13S,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1R,4R,9S,10R,13S,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
PubChem CID: 163046855
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,4R,9S,10R,13S,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1R,4R,9S,10R,13S,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 11.9 |
| Is Pains | False |
| Molecular Formula | C40H64O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAFIYHIDNOYHEK-DFBCATMKSA-N |
| Fcsp3 | 0.975 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(1R,4R,9S,10R,13S,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1R,4R,9S,10R,13S,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.486 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 592.486 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 592.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.774483800000002 |
| Inchi | InChI=1S/C40H64O3/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33(41)43-25-40(42)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-32,42H,7-25H2,1-6H3/t26-,27-,28-,29+,30+,31-,32-,36-,37-,38+,39+,40-/m0/s1 |
| Smiles | C[C@]12CCCC([C@H]1CC[C@@]34[C@H]2CC[C@@H](C3)[C@H](C4)C(=O)OC[C@]5(C[C@]67CC[C@H]8[C@@]([C@@H]6CC[C@H]5C7)(CCCC8(C)C)C)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients