Methyl Shoreate
PubChem CID: 44421646
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| Compound Synonyms | methyl shoreate, methyl 3-((3S,3aR,5aR,6S,7S,9aR,9bR)-3-((2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta(a)naphthalen-6-yl)propanoate, methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate, CHEMBL387861 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 7.6 |
| Molecular Formula | C31H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWFMQZXDUHCZFN-SRACOBAWSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.548 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.073 |
| Compound Name | Methyl Shoreate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.215168600000002 |
| Inchi | InChI=1S/C31H52O4/c1-20(2)21-12-18-30(7)24(28(21,5)16-15-26(32)34-9)11-10-22-23(13-17-29(22,30)6)31(8)19-14-25(35-31)27(3,4)33/h21-25,33H,1,10-19H2,2-9H3/t21-,22+,23-,24+,25+,28-,29+,30+,31-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all