cyclo[Gly-Leu-Pro-Pro-Ile-Phe-D-Pro-Pro]
PubChem CID: 162890228
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | WPEYBKPDOZMPKC-WYVIOKFWSA-N |
| Fcsp3 | 0.6744186046511628 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 59.0 |
| Compound Name | cyclo[Gly-Leu-Pro-Pro-Ile-Phe-D-Pro-Pro] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 818.469 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 818.469 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,9S,12S,15S,21S,27S,33S)-9-benzyl-12-[(2S)-butan-2-yl]-27-(2-methylpropyl)-1,7,10,13,19,25,28,31-octazapentacyclo[31.3.0.03,7.015,19.021,25]hexatriacontane-2,8,11,14,20,26,29,32-octone |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.318759637288137 |
| Inchi | InChI=1S/C43H62N8O8/c1-5-27(4)36-39(55)46-30(24-28-13-7-6-8-14-28)41(57)51-22-12-17-33(51)42(58)48-19-9-15-31(48)37(53)44-25-35(52)45-29(23-26(2)3)40(56)50-21-11-18-34(50)43(59)49-20-10-16-32(49)38(54)47-36/h6-8,13-14,26-27,29-34,36H,5,9-12,15-25H2,1-4H3,(H,44,53)(H,45,52)(H,46,55)(H,47,54)/t27-,29-,30-,31-,32-,33+,34-,36-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N1)CC(C)C)CC6=CC=CC=C6 |
| Xlogp | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C43H62N8O8 |
- 1. Outgoing r'ship
FOUND_INto/from Hura Crepitans (Plant) Rel Props:Source_db:cmaup_ingredients