[(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2,7-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID: 73347365
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| Compound Synonyms | CHEMBL2385644 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2,7-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C30H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QIOHKPDNCSVMPP-WBJMDTBKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2,7-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 496.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.654626133333335 |
| Inchi | InChI=1S/C30H40O6/c1-17-16-30(34)22(23(17)36-20(31)13-12-18-10-8-7-9-11-18)24(32)28(4)15-14-19-21(27(19,2)3)25(35-6)29(28,5)26(30)33/h7-13,17,19,21-25,32,34H,14-16H2,1-6H3/b13-12+/t17-,19-,21-,22+,23-,24+,25+,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)[C@H]([C@@]4(C2=O)C)OC)C)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients