3-[(1S,4aR,5S,6S,8aR)-5-[(5-acetyloxy-2-hydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID: 101233677
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(1S,4aR,5S,6S,8aR)-5-[(5-acetyloxy-2-hydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C29H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLMZLVIDTWFRNP-NPSICQAUSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -4.693 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.319 |
| Compound Name | 3-[(1S,4aR,5S,6S,8aR)-5-[(5-acetyloxy-2-hydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.81141823529412 |
| Inchi | InChI=1S/C29H42O5/c1-17(2)23-8-10-25-28(6,24(23)9-11-26(31)32)13-12-19(4)29(25,7)16-21-15-22(34-20(5)30)14-18(3)27(21)33/h14-15,19,24-25,33H,8-13,16H2,1-7H3,(H,31,32)/t19-,24+,25-,28-,29-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=C(C(=CC(=C3)OC(=O)C)C)O)CCC(=C(C)C)[C@H]2CCC(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients