(1R,4S,5R,8R,13R,14S,17R,18S,21S)-5,8,11,11,14,17,23,23-octamethyl-22-oxahexacyclo[19.1.1.01,18.04,17.05,14.08,13]tricosane
PubChem CID: 15558896
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5R,8R,13R,14S,17R,18S,21S)-5,8,11,11,14,17,23,23-octamethyl-22-oxahexacyclo[19.1.1.01,18.04,17.05,14.08,13]tricosane |
| Prediction Hob | 1.0 |
| Xlogp | 9.7 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVGFZGDTAYCUDA-NBSGMAPESA-N |
| Fcsp3 | 1.0 |
| Logs | -7.222 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.605 |
| Compound Name | (1R,4S,5R,8R,13R,14S,17R,18S,21S)-5,8,11,11,14,17,23,23-octamethyl-22-oxahexacyclo[19.1.1.01,18.04,17.05,14.08,13]tricosane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.565219800000001 |
| Inchi | InChI=1S/C30H50O/c1-24(2)13-14-26(5)15-17-28(7)20-11-12-30-21(9-10-23(31-30)25(30,3)4)27(20,6)16-18-29(28,8)22(26)19-24/h20-23H,9-19H2,1-8H3/t20-,21-,22+,23-,26+,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@H]4CC[C@@]56[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O6)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients