rel-Cyclo-(Pro-Pro-Ala-Gly-Leu-Ala-Thr-Phe)
PubChem CID: 70698110
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| Compound Synonyms | CHEBI:69768, rel-Cyclo-(Pro-Pro-Ala-Gly-Leu-Ala-Thr-Phe), Q27138110 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9R,13S,16S,19S,25S,28S)-9-benzyl-13-[(1R)-1-hydroxyethyl]-16,25-dimethyl-19-(2-methylpropyl)-1,7,11,14,18,20,23,26-octazatricyclo[26.3.0.03,7]hentriacontane-2,8,10,12,15,17,21,24,27-nonone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C38H54N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFDQDZSUTPQHRB-HAANWHGVSA-N |
| Fcsp3 | 0.6052631578947368 |
| Rotatable Bond Count | 5.0 |
| Compound Name | rel-Cyclo-(Pro-Pro-Ala-Gly-Leu-Ala-Thr-Phe) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.396 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 782.396 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 782.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.249640914285715 |
| Inchi | InChI=1S/C38H54N8O10/c1-20(2)17-28-41-29(48)19-39-33(51)22(4)40-35(53)26-13-9-15-45(26)38(56)27-14-10-16-46(27)37(55)25(18-24-11-7-6-8-12-24)34(52)44-36(54)30(23(5)47)43-32(50)21(3)31(49)42-28/h6-8,11-12,20-23,25-28,30,47H,9-10,13-19H2,1-5H3,(H,39,51)(H,40,53)(H,41,48)(H,42,49)(H,43,50)(H,44,52,54)/t21-,22+,23-,25-,26+,27+,28-,30+/m1/s1 |
| Smiles | C[C@@H]1C(=O)N[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H](C(=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)CC4=CC=CC=C4)C)CC(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients