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Trabectedin Deshydroxy Impurity

CAT: 1596-AR-T05632-05Size: 150Dry Ice: NoHazardous: No
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CAS Number
114899-28-4
Synonyms
Ecteinascidin 745
Molecular Formula
C39H43N3O10S
Molecular Weight
745.84
API Name
Trabectedin

Chemical Information

Ecteinascidin 745

Ecteinascidin 745 has been reported in Ecteinascidia turbinata with data available.

CAS Number114899-28-4
PubChem CID9831913
IUPAC Name[(1R,2R,3R,11S,14R,26R)-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 FormulaC39H43N3O10S
Molecular Weight745.8
XLogP3.9
Topological Polar Surface Area174
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Heavy Atom Count53
Formal Charge0
Complexity1410
SMILES
CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4C[C@H](C2)N3C)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O
InChI
InChI=1S/C39H43N3O10S/c1-17-9-21-10-22-13-42-24-14-49-38(46)39(23-12-26(47-5)25(44)11-20(23)7-8-40-39)15-53-37(31(42)30(41(22)4)27(21)32(45)33(17)48-6)29-28(24)36-35(50-16-51-36)18(2)34(29)52-19(3)43/h9,11-12,22,24,30-31,37,40,44-45H,7-8,10,13-16H2,1-6H3/t22-,24-,30+,31+,37+,39+/m0/s1
InChIKey
DZGBXOVHGNYJRY-KBVPHHNESA-N
Chemical Structure
2D Structure
2D structure of Ecteinascidin 745
CAS: 114899-28-4
CID: 9831913
Formula: C39H43N3O10S
MW: 745.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight745.8
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Exact Mass745.26691575
Monoisotopic Mass745.26691575
Topological Polar Surface Area174 Ų
Heavy Atom Count53
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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