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(S, S) -D211

CAT: 0013-GTR19196063-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196063-01Size:25 mg
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Description
(S, S) -D211 is a small molecule payload designed to induce DNA damage. It is utilized in biochemical research to study DNA repair mechanisms and cell death pathways, both in vitro and in vivo, for applications in oncology and pharmacology.
CAS Number
1971075-99-6
Smiles
O=C1N2[C@@] (CC=3C (C2) =CC=CC3) (C=NC=4C1=CC (OC) =C (OCCCOC5=C (OC) C=C6C (=C5) N=C[C@]7 (N (C6=O) CC=8C (C7) =CC=CC8) [H]) C4) [H]
Molecular Formula
C39H36N4O6
Molecular Weight
656.73
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(6AS,6a'S)-3,3'-(propane-1,3-diylbis(oxy))bis(2-methoxy-7,12-dihydrobenzo[5,6][1,4]diazepino[1,2-b]isoquinolin-14(6aH)-one)
CAS Number1971075-99-6
PubChem CID121478540
IUPAC Name(6aS)-3-[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
Molecular FormulaC39H36N4O6
Molecular Weight656.7
XLogP4.4
Topological Polar Surface Area102
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count49
Formal Charge0
Complexity1150
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CC4=CC=CC=C4C[C@H]3C=N2)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC8=CC=CC=C8CN7C6=O)OC
InChI
InChI=1S/C39H36N4O6/c1-46-34-16-30-32(40-20-28-14-24-8-3-5-10-26(24)22-42(28)38(30)44)18-36(34)48-12-7-13-49-37-19-33-31(17-35(37)47-2)39(45)43-23-27-11-6-4-9-25(27)15-29(43)21-41-33/h3-6,8-11,16-21,28-29H,7,12-15,22-23H2,1-2H3/t28-,29-/m0/s1
InChIKey
ULIORDBSGQEFLN-VMPREFPWSA-N
Chemical Structure
2D Structure
2D structure of (6AS,6a'S)-3,3'-(propane-1,3-diylbis(oxy))bis(2-methoxy-7,12-dihydrobenzo[5,6][1,4]diazepino[1,2-b]isoquinolin-14(6aH)-one)
CAS: 1971075-99-6
CID: 121478540
Formula: C39H36N4O6
MW: 656.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight656.7
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass656.26348488
Monoisotopic Mass656.26348488
Topological Polar Surface Area102 Ų
Heavy Atom Count49
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS3603086-01D211
MBS5778921(S,S)-D211
HY-122715(S, S) -D211

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