[(1R,2R,4S,4aR,8aR)-5-formyl-4-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl 2-phenylacetate
PubChem CID: 162886471
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4S,4aR,8aR)-5-formyl-4-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl 2-phenylacetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFVJSMMGBPZRTK-NYCRRLSRSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.782 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.825 |
| Compound Name | [(1R,2R,4S,4aR,8aR)-5-formyl-4-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl 2-phenylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.324108054545456 |
| Inchi | InChI=1S/C28H40O5/c1-20(13-15-29)12-14-27(2)23(19-33-26(32)16-21-8-5-4-6-9-21)17-25(31)28(3)22(18-30)10-7-11-24(27)28/h4-6,8-10,18,20,23-25,29,31H,7,11-17,19H2,1-3H3/t20-,23-,24+,25-,27-,28-/m0/s1 |
| Smiles | C[C@@H](CC[C@@]1([C@H]2CCC=C([C@@]2([C@H](C[C@H]1COC(=O)CC3=CC=CC=C3)O)C)C=O)C)CCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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