3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-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: 186689
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| Compound Synonyms | atomaric acid, 55907-34-1, 3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid, DTXSID20971324, 1-Naphthalenepropanoic acid, decahydro-5-((2-hydroxy-5-methoxy-3-methylphenyl)methyl)-5,6,8a-trimethyl-2-(1-methylethylidene)-, (1S-(1alpha,4abeta,5beta,6beta,8aalpha))-, 3-{5-[(2-Hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)decahydronaphthalen-1-yl}propanoic acid |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-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 | 7.2 |
| Molecular Formula | C28H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZFVNSYPXRUABC-ABYCQCASSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -5.147 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.727 |
| Compound Name | 3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-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 | 442.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.850518000000001 |
| Inchi | InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(29)30)13-12-19(4)28(24,6)16-20-15-21(32-7)14-18(3)26(20)31/h14-15,19,23-24,31H,8-13,16H2,1-7H3,(H,29,30)/t19-,23+,24-,27-,28-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=C(C(=CC(=C3)OC)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