[(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1S,4S,6R,9S,10R,13R,14R)-6-acetyloxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
PubChem CID: 101682666
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1S,4S,6R,9S,10R,13R,14R)-6-acetyloxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C42H66O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFIWBJWAOZVFBV-NSLOGJIVSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -7.588 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.217 |
| Compound Name | [(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1S,4S,6R,9S,10R,13R,14R)-6-acetyloxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.491 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 651.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.403807 |
| Inchi | InChI=1S/C42H66O5/c1-26(43)47-34-15-18-39(7)31(37(34,4)5)14-19-40-21-27(9-11-32(39)40)29(23-40)35(44)46-25-42(45)24-41-20-13-30-36(2,3)16-8-17-38(30,6)33(41)12-10-28(42)22-41/h27-34,45H,8-25H2,1-7H3/t27-,28-,29-,30-,31-,32+,33+,34-,38-,39-,40+,41+,42+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients