(1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane
PubChem CID: 163042414
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 9.6 |
| Is Pains | False |
| Molecular Formula | C30H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKJQOTFJIQYADY-RWCRFNFNSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.514719000000003 |
| Inchi | InChI=1S/C30H52O/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,8)31-29/h21-24H,9-20H2,1-8H3/t21-,22-,23-,24+,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]5(CCCC([C@@H]5CC[C@]4(O3)C)(C)C)C)C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients