methyl (2S)-2-[[(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbonyl]amino]-2-phenylacetate
PubChem CID: 11027030
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| Compound Synonyms | CHEMBL465393 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S)-2-[[(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbonyl]amino]-2-phenylacetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C29H41NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBPSJAROGOLATN-CWTQLTQFSA-N |
| Fcsp3 | 0.5862068965517241 |
| Rotatable Bond Count | 9.0 |
| Compound Name | methyl (2S)-2-[[(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbonyl]amino]-2-phenylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 467.304 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 467.304 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 467.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.66871823529412 |
| Inchi | InChI=1S/C29H41NO4/c1-7-27(3,33)18-19-28(4)20(2)15-16-23-22(28)14-11-17-29(23,5)26(32)30-24(25(31)34-6)21-12-9-8-10-13-21/h7-10,12-14,20,23-24,33H,1,11,15-19H2,2-6H3,(H,30,32)/t20-,23+,24+,27+,28+,29+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2C(=CCC[C@]2(C)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)OC)[C@@]1(C)CC[C@](C)(C=C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenaea Courbaril (Plant) Rel Props:Source_db:cmaup_ingredients