(1R,2R,5R,7S,10R,11R,13R,15S,18S,19S,22R)-15-[(1S)-1-hydroxyethyl]-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.115,18.02,11.05,10.019,22]tricosan-7-ol
PubChem CID: 53324794
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1669122 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,5R,7S,10R,11R,13R,15S,18S,19S,22R)-15-[(1S)-1-hydroxyethyl]-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.115,18.02,11.05,10.019,22]tricosan-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C29H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APPPXTMUUWJGRZ-NNVISGGKSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.502 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.841 |
| Compound Name | (1R,2R,5R,7S,10R,11R,13R,15S,18S,19S,22R)-15-[(1S)-1-hydroxyethyl]-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.115,18.02,11.05,10.019,22]tricosan-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3788338000000016 |
| Inchi | InChI=1S/C29H48O4/c1-17(30)29-15-14-28(7,33-29)18-8-12-27(6)23(18)19(32-29)16-21-25(4)11-10-22(31)24(2,3)20(25)9-13-26(21,27)5/h17-23,30-31H,8-16H2,1-7H3/t17-,18-,19+,20-,21+,22-,23-,25-,26+,27+,28-,29-/m0/s1 |
| Smiles | C[C@@H]([C@]12CC[C@](O1)([C@H]3CC[C@@]4([C@@H]3[C@H](O2)C[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients