N-[(3S,4R,7R,8R,9S)-4,9-Dimethyl-2,6-dioxo-7-butyl-8-hydroxy-1,5-dioxonane-3-yl]-3-(formylamino)-2-hydroxybenzamide

Molecule structure of Deisovalerylblastmycin (CAS NO.60504-95-2):

IUPAC Name: N-[(2R,3S,6S,7R,8R)-8-Butyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide 
Molecular Weight: 436.45562 g/mol
Molecular Formula: C₂₁H₂₈N₂O₈ 
Density: 1.32 g/cm³ 
Boiling Point: 747.2 °C at 760 mmHg 
Flash Point: 405.7 °C
Index of Refraction: 1.575
Molar Refractivity: 108.59 cm³
Molar Volume: 328.4 cm³
Polarizability: 43.04×10^-24 cm³
Surface Tension: 60.7 dyne/cm 
Enthalpy of Vaporization: 114.31 kJ/mol
Vapour Pressure: 1.89E-23 mmHg at 25 °C
XLogP3-AA: 2.4
H-Bond Donor: 4
H-Bond Acceptor: 8
Rotatable Bond Count: 6
Tautomer Count: 124
Exact Mass: 436.184566
MonoIsotopic Mass: 436.184566
Topological Polar Surface Area: 151
Heavy Atom Count: 31
Complexity: 657
Defined Atom StereoCenter Count: 5
Canonical SMILES: CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)O
Isomeric 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)O
InChI: InChI=1S/C21H28N2O8/c1-4-5-7-14-17(25)12(3)31-21(29)16(11(2)30-20(14)28)23-19(27)13-8-6-9-15(18(13)26)22-10-24/h6,8-12,14,16-17,25-26H,4-5,7H2,1-3H3,(H,22,24)(H,23,27)/t11-,12+,14-,16+,17+/m1/s1
InChIKey of Deisovalerylblastmycin (CAS NO.60504-95-2): RQVHZRRXZBBXMY-ZMNIPVBYSA-N
Classification Code: Drug / Therapeutic Agent

Poison by intraperitoneal and intravenous routes. When heated to decomposition it emits toxic fumes of NO_x.

 Deisovalerylblastmycin (CAS NO.60504-95-2) is also named as Blastmycin, deisovalery- ; N-(7-Butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-formamidosalicylamide ; Benzamide, N-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-(formylamino)-2-hydroxy-, (3S-(3R*,4S*,7S*,8S*,9R*))- ; Salicylamide, N-(7-butyl-4,9-dimethyl-2,6-dioxo-8-hydroxy-1,5-dioxonan-3-yl)-3-formamido- .