Amphomycin calciumProduct ingredient for Amphomycin
- Name
- Amphomycin calcium
- Drug Entry
- Amphomycin
- Accession Number
- DBSALT002943
- Structure
- Synonyms
- Amphomycin, calcium salt / Calcium amphomycin
- UNII
- S0NID0OHJY
- CAS Number
- 1405-31-8
- Weight
- Average: 2947.27
Monoisotopic: 2945.2893929 - Chemical Formula
- C116H204Ca3N26O54
- InChI Key
- UVLNWXGLWVMUGD-AKDFLIFVSA-H
- InChI
- InChI=1S/2C58H91N13O20.3Ca.14H2O/c2*1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48;;;;;;;;;;;;;;;;;/h2*12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91);;;;14*1H2/q;;3*+2;;;;;;;;;;;;;;/p-6/b2*14-12+;;;;;;;;;;;;;;;;;/t2*30?,31-,32+,33+,34+,35+,36+,37-,38+,45+,46+,47-,48+;;;;;;;;;;;;;;;;;/m11................./s1
- IUPAC Name
- tricalcium dihydrogen bis((2R,3S)-3-{[(1S)-1-[({[(1S)-1-[({[(1R,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(3S,9aR)-1,4-dioxo-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl]ethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-aminopropyl]carbamoyl}methyl)carbamoyl]-2-carboxylatoethyl]carbamoyl}methyl)carbamoyl]-2-carboxylatoethyl]carbamoyl}-3-[(2S)-3-carboxylato-2-[(3E)-10-methyldodec-3-enamido]propanamido]-2-methylpropanoate) tetradecahydrate
- SMILES
- [H+].[H+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Ca++].[Ca++].[Ca++].[H]N([C@@H](CC([O-])=O)C(=O)NCC(=O)N[C@H]([C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@H](C)[C@]1([H])NC(=O)[C@@]2([H])CCCCN2C1=O)C(=O)CNC(=O)[C@H](CC([O-])=O)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)NC(=O)C\C=C\CCCCCC(C)CC)[C@@H](C)C([O-])=O.[H]N([C@@H](CC([O-])=O)C(=O)NCC(=O)N[C@H]([C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@H](C)[C@]1([H])NC(=O)[C@@]2([H])CCCCN2C1=O)C(=O)CNC(=O)[C@H](CC([O-])=O)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)NC(=O)C\C=C\CCCCCC(C)CC)[C@@H](C)C([O-])=O
- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0466 mg/mL ALOGPS logP 2.58 ALOGPS logP -6.8 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 2.96 Chemaxon pKa (Strongest Basic) 8.33 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 21 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 518.16 Å2 Chemaxon Rotatable Bond Count 76 Chemaxon Refractivity 358.71 m3·mol-1 Chemaxon Polarizability 129.51 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon