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Trabectedin Impurity 4

CAT: 1299-RM-T304004-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T304004-02Size:25 mg
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CAS Number
1376626-08-2
Synonyms
(1R,1'R,2'R,3'R,11'S,14'R) -5',6-Dihydroxy-6',7-dimethoxy-7',21'-dimethyl-30'-methyl-12',27'-dioxo-3,4-dihydro-2H-spiro[isoquinoline-1,26'-[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 (23),16 (20),21]hexaen]-22'-yl acetate
Molecular Formula
C39H41N3O11S
Molecular Weight
759.83
Target Alternative Name
Trabectedin
Product Name Synonym
(1R,1'R,2'R,3'R,11'S,14'R) -5',6-Dihydroxy-6',7-dimethoxy-7',21'-dimethyl-30'-methyl-12',27'-dioxo-3,4-dihydro-2H-spiro[isoquinoline-1,26'-[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 (23),16 (20),21]hexaen]-22'-yl acetate

Chemical Information

Trabectedine Impurity E
CAS Number1376626-08-2
PubChem CID169446867
IUPAC Name[(1R,2R,3R,11S,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-12,27-dioxospiro[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 FormulaC39H41N3O11S
Molecular Weight759.8
XLogP3.4
Topological Polar Surface Area191
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Heavy Atom Count54
Formal Charge0
Complexity1490
SMILES
CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4C(=O)[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/C39H41N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36,40,44-45H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,39+/m0/s1
InChIKey
HURGLJIPFDYHTH-YAJOLDMGSA-N
Chemical Structure
2D Structure
2D structure of Trabectedine Impurity E
CAS: 1376626-08-2
CID: 169446867
Formula: C39H41N3O11S
MW: 759.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight759.8
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Exact Mass759.24618031
Monoisotopic Mass759.24618031
Topological Polar Surface Area191 Ų
Heavy Atom Count54
Formal Charge0
Complexity1490
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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