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| CAS No.: | 61912-76-3 |
|---|---|
| Name: | lucknomycin |
| Molecular Structure: | |
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| Formula: | C61H96N2O24 |
| Molecular Weight: | 1241.59 |
| Synonyms: | Lucknomycin; |
| Density: | 1.37g/cm3 |
| Melting Point: | 150°C (rough estimate) |
| Boiling Point: | 1290.1°Cat760mmHg |
| Flash Point: | 734°C |
| Safety: | Poison by subcutaneous, intravenous and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 379.94000 |
| LogP: | 1.28310 |
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Chemistry
Molecule structure of Lucknomycin (CAS NO.61912-76-3) :
IUPAC Name: (5E,7E,9E,11E,13E,15E,17E)-4-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-2,24,26,28,30,32,34,36,
38-nonahydroxy-20-[1-hydroxy-3-[4-(methylamino)phenyl]-3-oxopropyl]-22-oxo-21-oxacyclooctatriaconta-5,7,9,11,13,15,17-heptaene-1-carboxylic acid
Molecular Weight: 1061.215 g/mol
Molecular Formula: C54H80N2O19
Density: 1.37 g/cm3
Boiling Point: 1290.1 °C at 760 mmHg
Flash Point: 734 °C
Index of Refraction: 1.634
Molar Refractivity: 276.71 cm3
Molar Volume: 773 cm3
Polarizability: 109.7×10-24 cm3
Surface Tension: 78.1 dyne/cm
Enthalpy of Vaporization: 202.5 kJ/mol
XLogP3-AA: -0.1
H-Bond Donor: 15
H-Bond Acceptor: 21
Rotatable Bond Count: 8
Tautomer Count: 7
Exact Mass: 1060.535528
MonoIsotopic Mass: 1060.535528
Topological Polar Surface Area: 380
Heavy Atom Count: 75
Complexity: 1890
Undefined Atom StereoCenter Count: 18
Defined Bond StereoCenter Count: 7
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC1C(C(C(C(O1)OC2CC(C(C(CC(CC(CC(CC(CC(CC(CC(CC(=O)OCCC=CC=CC=CC=CC=CC=CC=C2)C(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)O)C(=O)O)O)O)N)O
Isomeric SMILES: CC1C(C(C(C(O1)OC\2CC(C(C(CC(CC(CC(CC(CC(CC(CC(CC(=O)OC(C/C=C/C=C/C=C/C=
C/C=C/C=C/C=C2)C(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)O)C(=O)O)O)O)N)O
InChI: InChI=1S/C54H80N2O19/c1-32-51(69)50(55)52(70)54(73-32)74-42-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-47(44(65)31-43(64)33-18-20-34(56-2)21-19-33)75-48(68)29-41(63)27-39(61)25-37(59)23-35(57)22-36(58)24-38(60)26-40(62)28-45(66)49(53(71)72)46(67)30-42/h3-16,18-21,32,35-42,44-47,49-52,54,56-63,65-67,69-70H,17,22-31,55H2,1-2H3,(H,71,72)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+
InChIKey of Lucknomycin (CAS NO.61912-76-3) : UOGLHBMJXYMOSU-BKCCTOCRSA-N
Toxicity Data With Reference
| 1. | ipr-mus LD50:5 mg/kg | JANTAJ Journal of Antibiotics. 32 (1979),79-4. | ||
| 2. | scu-mus LD50:200 mg/kg | 85GDA2 CRC Handbook of Antibiotic Compounds, Volumes 1-9. 2 (1980),282. | ||
| 3. | ivn-mus LD50:10 mg/kg | JANTAJ Journal of Antibiotics. 32 (1979),79-4. |
Safety Profile
Poison by subcutaneous, intravenous and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.