Tunicyclin C
PubChem CID: 56968338
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| Compound Synonyms | Tunicyclin C, CHEBI:70208, Q27138548 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,9S,12S,15S,18S,21S)-3-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C34H48N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKYUAYAMTGFDMV-VAFKGHBQSA-N |
| Fcsp3 | 0.5588235294117647 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Tunicyclin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.354 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 712.354 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 712.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.371979235294118 |
| Inchi | InChI=1S/C34H48N8O9/c1-17(2)12-23-30(47)37-18(3)29(46)36-15-27(45)41-28(19(4)44)34(51)42-11-7-10-26(42)33(50)40-25(16-43)32(49)39-24(31(48)38-23)13-20-14-35-22-9-6-5-8-21(20)22/h5-6,8-9,14,17-19,23-26,28,35,43-44H,7,10-13,15-16H2,1-4H3,(H,36,46)(H,37,47)(H,38,48)(H,39,49)(H,40,50)(H,41,45)/t18-,19+,23-,24-,25-,26-,28-/m0/s1 |
| Smiles | C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CNC4=CC=CC=C43)CO)[C@@H](C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients