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96996-50-8

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96996-50-8 Structure

96996-50-8 Structure
IdentificationBack Directory
[Name]

cyanosafracin B
[CAS]

96996-50-8
[Synonyms]

CBR28-1
cyanosafracin B
Cyanoquinonamine
Propanamide, 2-amino-N-[[(6S,7R,9R,14aS,15R)-7-cyano-6,7,9,10,13,14,14a,15-octahydro-1-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino[3,2-b][3]benzazocin-9-yl]methyl]-, (2S)-
[Molecular Formula]

C29H35N5O6
[MOL File]

96996-50-8.mol
[Molecular Weight]

549.62
Chemical PropertiesBack Directory
[Boiling point ]

776.2±60.0 °C(Predicted)
[density ]

1.39±0.1 g/cm3(Predicted)
[storage temp. ]

Store at -20°C
[form ]

Solid
[pka]

9.61±0.70(Predicted)
[color ]

Light yellow to yellow
[InChIKey]

BHINEHROXMLHMV-BVRLQDJESA-N
[SMILES]

C(NC[C@@H]1N2[C@@]([H])(CC3=C1C(=O)C(OC)=C(C)C3=O)[C@]1([H])N(C)[C@@]([H])(CC3=CC(C)=C(OC)C(O)=C31)[C@@H]2C#N)(=O)[C@@H](N)C
Hazard InformationBack Directory
[Uses]

Cyanosafracin B is a starting material for synthesis of Ecteinascidin ET-743 and Phthalascidin Pt-650[1].
[Synthesis]

Cyano-safracin B is first carried out by a one-step microbial fermentation, extraction and isolation of safracin, and then synthesized by a one-step substitution of the hydroxyl group by sodium cyanide.

[References]

[1] Cuevas C, et, al. Synthesis of ecteinascidin ET-743 and phthalascidin Pt-650 from cyanosafracin B. Org Lett. 2000 Aug 10;2(16):2545-8. DOI:10.1021/ol0062502
Spectrum DetailBack Directory
[Spectrum Detail]

cyanosafracin B(96996-50-8)1HNMR
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