(3S,4S,4aS,5S,6S)-4-Amino-3-(Dichloromethyl)-1,5,6-Trihydroxy-3-Methyl-4a,5,6,7-Tetrahydro-4H-Isochromen-8-One
[CAS# 78013-07-7]

Identification

• Name: (3S,4S,4aS,5S,6S)-4-Amino-3-(Dichloromethyl)-1,5,6-Trihydroxy-3-Methyl-4a,5,6,7-Tetrahydro-4H-Isochromen-8-One
• Synonyms: (3S-(3Alpha,4Alpha,4Abeta,5Beta,6Alpha))-4-Amino-3-(Dichloromethyl)-3,4,4A,5,6,7-Hexahydro-5,6,8-Trihydroxy-3-Methyl-1H-2-Benzopyran-1-One; 1H-2-Benzopyran-1-One, 4-Amino-3-(Dichloromethyl)-3,4,4A,5,6,7-Hexahydro-5,6,8-Trihydroxy-3-Methyl-, (3S-(3Alpha,4Alpha,4Abeta,5Beta,6Alpha))-; Bactobolamine
• Molecular Formula: C₁₁H₁₅Cl₂NO₅
• Molecular Weight: 312.15
• CAS Registry Number: 78013-07-7
• SMILES: [C@@H]12[C@H](N)[C@](OC(=C1C(=O)C[C@H](O)[C@H]2O)O)(C(Cl)Cl)C
• InChI: 1S/C11H15Cl2NO5/c1-11(10(12)13)8(14)6-5(9(18)19-11)3(15)2-4(16)7(6)17/h4,6-8,10,16-18H,2,14H2,1H3/t4-,6+,7+,8-,11-/m0/s1
• InChIKey: GINHAWUJWWNALY-LFRLGQHFSA-N

Properties

• Density: 1.627g/cm³ (Cal.)
• Boiling point: 501.525°C at 760 mmHg (Cal.)
• Flash point: 257.113°C (Cal.)