Stylisin 2
PubChem CID: 16099461
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | stylisin 2, CHEMBL499265, 917249-87-7 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9S,12S,18S,21S,27S,30S)-27-benzyl-18-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-1,7,10,16,19,25,28-heptazapentacyclo[28.3.0.03,7.012,16.021,25]tritriacontane-2,8,11,17,20,26,29-heptone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C44H57N7O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKVPFWBESRTMEN-IFUGPJDHSA-N |
| Fcsp3 | 0.5681818181818182 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Stylisin 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 811.427 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 811.427 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 812.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.5015906745762715 |
| Inchi | InChI=1S/C44H57N7O8/c1-3-27(2)37-44(59)50-23-9-14-34(50)39(54)46-32(26-29-17-19-30(52)20-18-29)42(57)51-24-10-16-36(51)43(58)49-22-8-13-33(49)38(53)45-31(25-28-11-5-4-6-12-28)41(56)48-21-7-15-35(48)40(55)47-37/h4-6,11-12,17-20,27,31-37,52H,3,7-10,13-16,21-26H2,1-2H3,(H,45,53)(H,46,54)(H,47,55)/t27-,31-,32-,33-,34-,35-,36-,37-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC6=CC=CC=C6)CC7=CC=C(C=C7)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients