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Antibiotic Sch 378167

CAT: 0013-GTR19228714-01Size: 1 mgDry Ice: NoHazardous: No
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Description
Antibiotic Sch 378167
CAS Number
336108-99-7
Field of Research
Signal Transduction
Smiles
CCC (C) C1NC (=O) C (CCC (O) =O) N (C) C (=O) C (C (C) C) N (C) C (=O) CNC (=O) C2CCCN2C (=O) C (Cc2ccccc2) NC (=O) C (OC (=O) C (CCC (O) =O) N (C) C (=O) C (NC (=O) C2CCCCN2C1=O) C (C) C) C (C) CC
Molecular Formula
C57H87N9O15
Molecular Weight
1138.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antibiotic Sch 378167

3-[21-benzyl-3,24-di(butan-2-yl)-27-(2-carboxyethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-6-yl]propanoic acid is a cyclodepsipeptide.

CAS Number336108-99-7
PubChem CID23872032
IUPAC Name3-[21-benzyl-3,24-di(butan-2-yl)-27-(2-carboxyethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-6-yl]propanoic acid
Molecular FormulaC57H87N9O15
Molecular Weight1138.4
XLogP4.3
Topological Polar Surface Area319
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count81
Formal Charge0
Complexity2270
SMILES
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)N(C(C(=O)N(C(C(=O)N1)CCC(=O)O)C)C(C)C)C)CC4=CC=CC=C4)C(C)CC)CCC(=O)O)C)C(C)C
InChI
InChI=1S/C57H87N9O15/c1-12-34(7)46-55(78)66-28-18-17-22-40(66)51(74)60-45(32(3)4)54(77)63(10)41(25-27-44(70)71)57(80)81-48(35(8)13-2)52(75)59-37(30-36-20-15-14-16-21-36)53(76)65-29-19-23-39(65)49(72)58-31-42(67)64(11)47(33(5)6)56(79)62(9)38(50(73)61-46)24-26-43(68)69/h14-16,20-21,32-35,37-41,45-48H,12-13,17-19,22-31H2,1-11H3,(H,58,72)(H,59,75)(H,60,74)(H,61,73)(H,68,69)(H,70,71)
InChIKey
IVOBIIPKUUYUPR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antibiotic Sch 378167
CAS: 336108-99-7
CID: 23872032
Formula: C57H87N9O15
MW: 1138.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1138.4
XLogP34.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass1137.63216310
Monoisotopic Mass1137.63216310
Topological Polar Surface Area319 Ų
Heavy Atom Count81
Formal Charge0
Complexity2270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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