Stylisin 1
PubChem CID: 16099460
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| Compound Synonyms | stylisin 1, (3S,6S,12S,15S,21S,24S,27S)-21-benzyl-24-((2S)-butan-2-yl)-3-((4-hydroxyphenyl)methyl)-12-(2-methylpropyl)-1,4,10,13,19,22,25-heptazatetracyclo(25.3.0.06,10.015,19)triacontane-2,5,11,14,20,23,26-heptone, (3S,6S,12S,15S,21S,24S,27S)-21-benzyl-24-[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone, CHEMBL454186, 917249-86-6 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,12S,15S,21S,24S,27S)-21-benzyl-24-[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C45H61N7O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZOCIRVHHHBKAS-KOOVRBLHSA-N |
| Fcsp3 | 0.5777777777777777 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Stylisin 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 827.458 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 827.458 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 828.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.3170488 |
| Inchi | InChI=1S/C45H61N7O8/c1-5-28(4)38-42(57)48-34(25-29-12-7-6-8-13-29)45(60)51-22-10-14-35(51)39(54)46-32(24-27(2)3)43(58)50-21-9-15-36(50)40(55)47-33(26-30-17-19-31(53)20-18-30)44(59)52-23-11-16-37(52)41(56)49-38/h6-8,12-13,17-20,27-28,32-38,53H,5,9-11,14-16,21-26H2,1-4H3,(H,46,54)(H,47,55)(H,48,57)(H,49,56)/t28-,32-,33-,34-,35-,36-,37-,38-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)CC5=CC=C(C=C5)O)CC(C)C)CC6=CC=CC=C6 |
| 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