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Chemical structure of Cyanosafracin B

GC64551

Cyanosafracin B

Also known as (2S)-2-amino-N-[[(1R,2S,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide

Cyanosafracin B is a starting material for synthesis of Ecteinascidin ET-743 and Phthalascidin Pt-650

ChemicalCAS96996-50-8MW549.62FormulaC29H35N5O6
CAS number
96996-50-8
Molecular weight
549.62
Formula
C29H35N5O6
Solubility
DMSO : 25 mg/mL (45·49 mM; Need ultrasonic)
InChIKey
BHINEHROXMLHMV-BVRLQDJESA-N
Catalogue number
GC64551
Brand
GLPBIO
Computed properties PubChem CID 11353355 · XLogP 0.6 · TPSA 158 Ų · H-bond donors 3
XLogP
0.6
TPSA
158 Ų
H-bond donors
3
H-bond acceptors
10
Rotatable bonds
5
Heavy atoms
40

SMILES CC1=CC2=C([C@@H]3[C@@H]4CC5=C([C@@H](N4[C@H]([C@H](C2)N3C)C#N)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O

Computed descriptors from PubChem (CID 11353355), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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Documents
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