Antimycin A3a 2'R-epimer
PubChem CID: 86278330
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| Compound Synonyms | Antimycin A3a 2'R-epimer, (2'R)-Antimycin A3a, (+)-Aa3a(R), UNII-V9O31U3Z80, V9O31U3Z80, 622829-22-5, Butanoic acid, 2-methyl-, (2R,3S,6S,7R,8R)-8-butyl-3-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester, (2R)-, Q27291706 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C26H36N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJSDTWRLWCTTTR-DFRZVTKPSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -3.838 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.027 |
| Compound Name | Antimycin A3a 2'R-epimer |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.242 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.948489800000001 |
| Inchi | InChI=1S/C26H36N2O9/c1-6-8-10-18-22(37-24(32)14(3)7-2)16(5)36-26(34)20(15(4)35-25(18)33)28-23(31)17-11-9-12-19(21(17)30)27-13-29/h9,11-16,18,20,22,30H,6-8,10H2,1-5H3,(H,27,29)(H,28,31)/t14-,15-,16+,18-,20+,22+/m1/s1 |
| Smiles | CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)[C@H](C)CC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients