(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]tetracyclo[11.2.1.01,10.04,9]hexadecane
PubChem CID: 101366195
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]tetracyclo[11.2.1.01,10.04,9]hexadecane |
| Prediction Hob | 0.0 |
| Xlogp | 14.1 |
| Molecular Formula | C38H62 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBCJFPLQIQHPRM-XQEMYRGFSA-N |
| Fcsp3 | 1.0 |
| Logs | -8.162 |
| Rotatable Bond Count | 1.0 |
| Logd | 8.382 |
| Compound Name | (1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]tetracyclo[11.2.1.01,10.04,9]hexadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.485 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.485 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 518.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.899466800000003 |
| Inchi | InChI=1S/C38H62/c1-33(2)15-7-17-35(5)29(33)13-19-37-21-25(9-11-31(35)37)27(23-37)28-24-38-20-14-30-34(3,4)16-8-18-36(30,6)32(38)12-10-26(28)22-38/h25-32H,7-24H2,1-6H3/t25-,26-,27-,28-,29-,30-,31+,32+,35-,36-,37+,38+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)[C@@H]5C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients