Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
9631432
|
|
Empirical Formula: |
C28H38N6O11S
|
|
Molecular Weight: |
666.6999
|
|
Nominal Mass: |
666
Da
|
|
Average Mass: |
666.6999
Da
|
|
Monoisotopic Mass: |
666.231926
Da
|
|
|
|
Systematic Name: |
[(2R,3R,4R,5R,6S)-3,5-diacetoxy-2-(acetoxymethyl)-6-[4-[(2-aminothiazole-4-carbonyl)amino]-2-(3-dimethylaminopropylcarbamoyl)pyrrol-1-yl]tetrahydropyran-4-yl] acetate
|
|
SMILES: |
O=C(Nc1cc(C(=O)NCCCN(C)C)n(c1)[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]2OC(=O)C)c3nc(sc3)N
|
|
InChI: |
InChI=1/C28H38N6O11S/c1-14(35)41-12-21-22(42-15(2)36)23(43-16(3)37)24(44-17(4)38)27(45-21)34-11-18(31-25(39)19-13-46-28(29)32-19)10-20(34)26(40)30-8-7-9-33(5)6/h10-11,13,21-24,27H,7-9,12H2,1-6H3,(H2,29,32)(H,30,40)(H,31,39)/t21-,22-,23-,24-,27+/m1/s1
|
|
InChIKey: |
GVEQILXLRGIKAA-PMYGBKNJBV
|
|
LogP: |
ACD/LogP:
0.70
|
# of Rule of 5 Violations: |
2
|
|
ACD/LogD (pH 5.5): |
|
ACD/LogD (pH 7.4): |
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1
|
|
ACD/KOC (pH 5.5): |
1
|
ACD/KOC (pH 7.4): |
1
|
|
#H bond acceptors: |
17
|
#H bond donors: |
4
|
|
#Freely Rotating Bonds: |
17
|
Polar Surface Area: |
207.59
Å2
|
|
Index of Refraction: |
1.629
|
Molar Refractivity: |
161.69
cm3
|
|
Molar Volume: |
454.5
cm3
|
Polarizability: |
64.1
10-24cm3
|
|
Surface Tension: |
55.3
dyne/cm
|
Density: |
1.46
g/cm3
|
|
Flash Point: |
403.8
°C
|
Enthalpy of Vaporization: |
108.5
kJ/mol
|
|
Boiling Point: |
744.1
°C at 760 mmHg
|
Vapour Pressure: |
5.17E-22
mmHg at 25°C
|
|