methyl (E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID: 163190592
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C29H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULEQWUMXYWDQSB-VKCDORANSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.564 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.462 |
| Compound Name | methyl (E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-[(2-phenylacetyl)oxymethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.307381742857146 |
| Inchi | InChI=1S/C29H40O6/c1-20(15-26(32)34-4)13-14-28(2)23(19-35-27(33)16-21-9-6-5-7-10-21)17-25(31)29(3)22(18-30)11-8-12-24(28)29/h5-7,9-11,15,23-25,30-31H,8,12-14,16-19H2,1-4H3/b20-15+/t23-,24+,25-,28-,29-/m0/s1 |
| Smiles | C/C(=C\C(=O)OC)/CC[C@@]1([C@H]2CCC=C([C@@]2([C@H](C[C@H]1COC(=O)CC3=CC=CC=C3)O)C)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients