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Doxorubicin-SMCC

CAT: 0607-BA2637-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2637-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
400647-59-8
Form
A solid
Molecular Formula
C39H42N2O14
Molecular Weight
762.76
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Doxorubicin-SMCC
CAS Number400647-59-8
PubChem CID11491172
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]cyclohexane-1-carboxamide
Molecular FormulaC39H42N2O14
Molecular Weight762.8
XLogP2.2
Topological Polar Surface Area247
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count55
Formal Charge0
Complexity1560
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(=O)CO)O)NC(=O)C6CCC(CC6)CN7C(=O)C=CC7=O)O
InChI
InChI=1S/C39H42N2O14/c1-17-33(46)22(40-38(51)19-8-6-18(7-9-19)15-41-26(44)10-11-27(41)45)12-28(54-17)55-24-14-39(52,25(43)16-42)13-21-30(24)37(50)32-31(35(21)48)34(47)20-4-3-5-23(53-2)29(20)36(32)49/h3-5,10-11,17-19,22,24,28,33,42,46,48,50,52H,6-9,12-16H2,1-2H3,(H,40,51)/t17-,18?,19?,22-,24-,28-,33+,39-/m0/s1
InChIKey
OTQOQHVWNBKSGU-SAJDXUNTSA-N
Chemical Structure
2D Structure
2D structure of Doxorubicin-SMCC
CAS: 400647-59-8
CID: 11491172
Formula: C39H42N2O14
MW: 762.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight762.8
XLogP32.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass762.26360402
Monoisotopic Mass762.26360402
Topological Polar Surface Area247 Ų
Heavy Atom Count55
Formal Charge0
Complexity1560
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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