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Trabectedin Impurity 3

CAT: 1596-AR-T05634-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T05634-02Size:25 Units
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CAS Number
114899-80-8
Molecular Formula
C40H42N4O10S
Molecular Weight
770.85
API Name
Trabectedin

Chemical Information

Ecteinascidin 770

Ecteinascidin 770 has been reported in Ecteinascidia thurstoni and Ecteinascidia turbinata with data available.

CAS Number114899-80-8
PubChem CID10952807
IUPAC Name[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
Molecular FormulaC40H42N4O10S
Molecular Weight770.8
XLogP3.7
Topological Polar Surface Area198
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count4
Heavy Atom Count55
Formal Charge0
Complexity1550
SMILES
CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)C#N)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O
InChI
InChI=1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t23-,24-,25-,31+,32+,38+,40+/m0/s1
InChIKey
BGFXHQYUWCGGLL-QWIBJBKUSA-N
Chemical Structure
2D Structure
2D structure of Ecteinascidin 770
CAS: 114899-80-8
CID: 10952807
Formula: C40H42N4O10S
MW: 770.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight770.8
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count4
Exact Mass770.26216472
Monoisotopic Mass770.26216472
Topological Polar Surface Area198 Ų
Heavy Atom Count55
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CS-T-95851Trabectedin impurity A
CS-O-57972Trabectedin Methoxy impurity
RM-T304002-01Trabectedin Impurity B
RM-T304005-01Trabectedin Impurity 5
RM-T304004-01Trabectedin Impurity 4
CS-O-62557Trabectedin Impurity 20
RM-T304003-01Trabectedin Impurity C
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CS-O-57971Trabectedin Methoxy methyl impurity

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