[(1'S,2R,4R,4'S,6'R,9'S,10'R,13'R)-5',5',9'-trimethyl-2-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl] acetate
PubChem CID: 162885298
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1'S,2R,4R,4'S,6'R,9'S,10'R,13'R)-5',5',9'-trimethyl-2-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 11.7 |
| Molecular Formula | C42H66O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYDUXPBOZNFOTN-XTVZIGHISA-N |
| Fcsp3 | 0.9761904761904762 |
| Logs | -7.887 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.67 |
| Compound Name | [(1'S,2R,4R,4'S,6'R,9'S,10'R,13'R)-5',5',9'-trimethyl-2-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.496 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.496 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 635.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.9562132 |
| Inchi | InChI=1S/C42H66O4/c1-26(43)45-34-15-18-39(7)31(37(34,4)5)14-20-41-22-28(10-12-33(39)41)42(24-41)25-44-35(46-42)29-23-40-19-13-30-36(2,3)16-8-17-38(30,6)32(40)11-9-27(29)21-40/h27-35H,8-25H2,1-7H3/t27-,28-,29-,30-,31-,32+,33+,34-,35-,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@]45CO[C@H](O5)[C@@H]6C[C@@]78CC[C@H]9[C@]([C@@H]7CC[C@@H]6C8)(CCCC9(C)C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients