[(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate
PubChem CID: 155547423
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| Compound Synonyms | CHEMBL4533352 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C30H37NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQYNKSHFBWUMHL-YQWXSDRVSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.119 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.19 |
| Compound Name | [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 523.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 523.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 523.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5700233052631605 |
| Inchi | InChI=1S/C30H37NO7/c1-16-8-9-22-23(29(22,6)7)14-17(2)27(34)30(38-20(5)33)15-18(3)26(24(30)25(16)36-19(4)32)37-28(35)21-10-12-31-13-11-21/h10-14,18,22-26H,1,8-9,15H2,2-7H3/b17-14+/t18-,22-,23+,24-,25-,26-,30+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=NC=C3)[C@H](C(=C)CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients