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Epirubicin Impurity 16

CAT: 1299-RM-E091816-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E091816-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
286010-07-9
Synonyms
(8S,10S) -10- (((2R,4S,5S,6S) -4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -6,8,11-trihydroxy-8- (2-hydroxy-1,1-dimethoxyethyl) -1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
Molecular Formula
C29H35NO12
Molecular Weight
589.59
Target Alternative Name
Epirubicin
Product Name Synonym
(8S,10S) -10- (((2R,4S,5S,6S) -4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -6,8,11-trihydroxy-8- (2-hydroxy-1,1-dimethoxyethyl) -1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

Chemical Information

Epirubicin Impurity 16
CAS Number286010-07-9
PubChem CID101023807
IUPAC Name(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxy-1,1-dimethoxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Molecular FormulaC29H35NO12
Molecular Weight589.6
XLogP1.7
Topological Polar Surface Area207
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1010
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(CO)(OC)OC)O)N)O
InChI
InChI=1S/C29H35NO12/c1-12-23(32)15(30)8-18(41-12)42-17-10-28(37,29(11-31,39-3)40-4)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(38-2)19(13)26(22)35/h5-7,12,15,17-18,23,31-32,34,36-37H,8-11,30H2,1-4H3/t12-,15-,17-,18-,23+,28-/m0/s1
InChIKey
NGXGFFHLNVWTEM-BJRCHLRVSA-N
Chemical Structure
2D Structure
2D structure of Epirubicin Impurity 16
CAS: 286010-07-9
CID: 101023807
Formula: C29H35NO12
MW: 589.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.6
XLogP31.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass589.21592555
Monoisotopic Mass589.21592555
Topological Polar Surface Area207 Ų
Heavy Atom Count42
Formal Charge0
Complexity1010
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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