(Z,6S)-6-[(1S,2R,3R,5R,10R,11R,14R,15S)-3-acetyloxy-2,6,6,10-tetramethyl-7-oxo-15-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]-2-methylhept-2-enoic acid
PubChem CID: 163008023
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (Z,6S)-6-[(1S,2R,3R,5R,10R,11R,14R,15S)-3-acetyloxy-2,6,6,10-tetramethyl-7-oxo-15-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMZBZSYVSSTDFZ-VQADAVLBSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.59 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.899 |
| Compound Name | (Z,6S)-6-[(1S,2R,3R,5R,10R,11R,14R,15S)-3-acetyloxy-2,6,6,10-tetramethyl-7-oxo-15-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.206332200000002 |
| Inchi | InChI=1S/C32H48O5/c1-19(9-8-10-20(2)27(35)36)22-11-16-32-18-31(22,32)15-12-23-29(6)14-13-25(34)28(4,5)24(29)17-26(30(23,32)7)37-21(3)33/h10,19,22-24,26H,8-9,11-18H2,1-7H3,(H,35,36)/b20-10-/t19-,22-,23+,24-,26+,29+,30-,31+,32+/m0/s1 |
| Smiles | C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients