Tunicyclin B
PubChem CID: 50906081
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| Compound Synonyms | Tunicyclin B, CHEBI:70207, Q27138547 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,9S,12S,15Z,18S,21S)-3,18-bis(hydroxymethyl)-15-(1H-indol-3-ylmethylidene)-12-(2-methylpropyl)-9-propan-2-yl-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 | 1.3 |
| Is Pains | False |
| Molecular Formula | C35H48N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLZHBDNWBMMQBD-BKTPBXFMSA-N |
| Fcsp3 | 0.5142857142857142 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Tunicyclin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.354 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 724.354 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 724.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.866036123076925 |
| Inchi | InChI=1S/C35H48N8O9/c1-18(2)12-23-31(48)42-29(19(3)4)34(51)37-15-28(46)38-26(17-45)35(52)43-11-7-10-27(43)33(50)41-25(16-44)32(49)40-24(30(47)39-23)13-20-14-36-22-9-6-5-8-21(20)22/h5-6,8-9,13-14,18-19,23,25-27,29,36,44-45H,7,10-12,15-17H2,1-4H3,(H,37,51)(H,38,46)(H,39,47)(H,40,49)(H,41,50)(H,42,48)/b24-13-/t23-,25-,26-,27-,29-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N/C(=C\C3=CNC4=CC=CC=C43)/C(=O)N1)CO)CO)C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients