Veraguamide A
PubChem CID: 53355336
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| Compound Synonyms | Veraguamide A, CHEBI:67330, (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-((2S)-butan-2-yl)-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo(17.3.0)docosane-2,5,8,11,15,18-hexone, (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone, CHEMBL1783105, DTXSID601236359, Q27135787 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C37H59BrN4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWYBIFCBAWCPFI-AVCHBABLSA-N |
| Fcsp3 | 0.7837837837837838 |
| Logs | -4.385 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.077 |
| Compound Name | Veraguamide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.352 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.352 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 767.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.677678599999998 |
| Inchi | InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)C(C)C)C)CCCC#CBr)C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ammopiptanthus Mongolicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lespedeza Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Silene Baccifera (Plant) Rel Props:Source_db:npass_chem_all