[(1R,3E,5R,7S,11S,12R,13S,14S)-1,13-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate
PubChem CID: 163032128
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3E,5R,7S,11S,12R,13S,14S)-1,13-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C30H37NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSWJBXVRMBOKNN-ZIGWOYRZSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -3.921 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.949 |
| Compound Name | [(1R,3E,5R,7S,11S,12R,13S,14S)-1,13-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-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/c1-16-10-11-22-23(29(22,6)7)13-17(2)27(34)30(38-20(5)33)14-18(3)26(36-19(4)32)24(30)25(16)37-28(35)21-9-8-12-31-15-21/h8-9,12-13,15,18,22-26H,1,10-11,14H2,2-7H3/b17-13+/t18-,22-,23+,24-,25+,26-,30+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)OC(=O)C4=CN=CC=C4)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ecbolium Linneanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Jacobaea Arnautorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Kalanchoe Marmorata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Plantago Uniflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pseudophegopteris Subaurita (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Symphytum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Thymus Transcaucasicus (Plant) Rel Props:Source_db:cmaup_ingredients