Terpendole M
PubChem CID: 100964547
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Terpendole M, (1R,2S,13R,15S,16R,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraene-15,16-diol, 222400-32-0, (1R,2S,13R,15S,16R,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo(14.13.0.02,13.03,11.05,10.017,19.017,27.020,25)nonacosa-3(11),5,7,9-tetraene-15,16-diol, SCHEMBL20869887, CHEBI:203452, DTXSID601317911 |
|---|---|
| Topological Polar Surface Area | 96.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,13R,15S,16R,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraene-15,16-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C32H41NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVICSSAKVWZSDJ-NHJVCWRJSA-N |
| Fcsp3 | 0.6875 |
| Logs | -5.014 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.952 |
| Compound Name | Terpendole M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 535.293 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 535.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.760791430769233 |
| Inchi | InChI=1S/C32H41NO6/c1-16(2)13-23-37-24-26(28(3,4)38-23)36-22-11-12-29(5)30(6)17(15-21(34)32(29,35)31(22)27(24)39-31)14-19-18-9-7-8-10-20(18)33-25(19)30/h7-10,13,17,21-24,26-27,33-35H,11-12,14-15H2,1-6H3/t17-,21+,22+,23+,24-,26+,27-,29-,30-,31+,32+/m1/s1 |
| Smiles | CC(=C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@]5([C@]4([C@H](C[C@@H]6[C@@]5(C7=C(C6)C8=CC=CC=C8N7)C)O)O)C)O[C@@H]2C(O1)(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tecoma Stans (Plant) Rel Props:Source_db:cmaup_ingredients