CAS No.70563-58-5,HERBIMYCIN A Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	70563-58-5
Name:	HERBIMYCIN A
Article Data:	6

Formula:	C₃₀H₄₂N₂O₉
Molecular Weight:	574.671
Synonyms:	Antibiotic TAN 420F;Herbimycin A;NSC 305978;
Density:	1.19 g/cm³
Melting Point:	229-231 °C
Boiling Point:	752.4 °C at 760 mmHg
Flash Point:	408.8 °C
Solubility:	DMSO: 7.5 mg/mL DMSO stock solution can be diluted in phosphate buffered saline. The ratio of buffer:DMSO should be greater than 500:1.
Appearance:	yellow powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-24/25-36-26
PSA:	152.48000
LogP:	3.74240

Total:20 Page 1 of 1 1

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Specification

The Geldanamycin,17-demethoxy-15-methoxy-11-O-methyl-, (15R)-, with CAS registry number 70563-58-5, belongs to the following product category: Heat Shock Protein 90. It has the systematic name of (4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate. This chemical should be stored at the temperature of −20°C. And the chemical formula of this chemical is C₃₀H₄₂N₂O₉.

Physical properties of Geldanamycin,17-demethoxy-15-methoxy-11-O-methyl-, (15R)-: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 24; (6)ACD/BCF (pH 7.4): 22; (7)ACD/KOC (pH 5.5): 338; (8)ACD/KOC (pH 7.4): 316; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 152.48 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 151.801 cm³; (15)Molar Volume: 479.988 cm³; (16)Polarizability: 60.179×10^-24cm³; (17)Surface Tension: 47.808 dyne/cm; (18)Density: 1.197 g/cm³; (19)Flash Point: 408.845 °C; (20)Enthalpy of Vaporization: 109.649 kJ/mol; (21)Boiling Point: 752.414 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by carbamic acid 8,13,14,17,20,22-hexamethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl ester. This reaction will need reagents AgO, 1M HNO₃ and solvent dioxane. The reaction time is 2.5 hour(s) with reaction temperature of 25 ℃.

When you are using this chemical, please be cautious about it as the following:
The Geldanamycin,17-demethoxy-15-methoxy-11-O-methyl-, (15R)- irritates to eyes, respiratory system and skin. You should not breathe dust and avoid contact with skin and eyes. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: NC(=O)O[C@H]1C(/C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@H](C)[C@@H](OC)C\2=C\C(=O)\C=C(\NC(=O)C(\C)=C\C=C/[C@@H]1OC)C/2=O
(2)InChI: InChI=1/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1
(3)InChIKey: MCAHMSDENAOJFZ-BVXDHVRPBC
(4)Std. InChI: InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1
(5)Std. InChIKey: MCAHMSDENAOJFZ-BVXDHVRPSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	19mg/kg (19mg/kg)		Journal of Antibiotics. Vol. 33, Pg. 1114, 1980.