Products for Research Use Only
RegisterLogin

Duocarmycin A

CAT: 0931-T15180-01Size: 100 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T15180-01Size:100 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
118292-34-5
Target
Apoptosis, Caspase, ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related, Proteases/Proteasome, Apoptosis
Bioactivity
Duocarmycin A, an antitumor antibiotic, is a DNA alkylator and efficiently alkylates adenine N3 at the 3′ end of AT-rich sequences in the DNA. Duocarmycin A, as a chemotherapeutic agent, results in HLC-2 cells typically apoptotic changes.
Smiles
O=C1C=2[C@]34[C@](C3)(CN(C(=O)C=5NC=6C(C5)=CC(OC)=C(OC)C6OC)C4=CC(=O)C2N[C@]1(C(OC)=O)C)[H]
Molecular Formula
C26H25N3O8
Molecular Weight
507.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl (6R,7bR,8aS)-1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylate

duocarmycin A has been reported in Streptomyces with data available.

CAS Number118292-34-5
PubChem CID11762918
IUPAC Namemethyl (1R,4R,12S)-4-methyl-3,7-dioxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),8-diene-4-carboxylate
Molecular FormulaC26H25N3O8
Molecular Weight507.5
XLogP2
Topological Polar Surface Area136
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity1160
SMILES
C[C@@]1(C(=O)C2=C(N1)C(=O)C=C3[C@@]24C[C@@H]4CN3C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)C(=O)OC
InChI
InChI=1S/C26H25N3O8/c1-25(24(33)37-5)22(31)17-19(28-25)14(30)8-16-26(17)9-12(26)10-29(16)23(32)13-6-11-7-15(34-2)20(35-3)21(36-4)18(11)27-13/h6-8,12,27-28H,9-10H2,1-5H3/t12-,25-,26+/m1/s1
InChIKey
AZVARJHZBXHUSO-DZQVEHCYSA-N
Chemical Structure
2D Structure
2D structure of Methyl (6R,7bR,8aS)-1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylate
CAS: 118292-34-5
CID: 11762918
Formula: C26H25N3O8
MW: 507.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.5
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass507.16416476
Monoisotopic Mass507.16416476
Topological Polar Surface Area136 Ų
Heavy Atom Count37
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3842936-01Duocarmycin
MBS5769013Duocarmycin A
M26182-01Duocarmycin TM
HY-130978-01Duocarmycin DM
MBS130425-01Duocarmycin CN
A18472-100Duocarmycin 100mg
A21433-1Duocarmycin A 1mg
MBS5766545Duocarmycin GA
GTR19205999-01Duocarmycin MB
GTR19202727-01Duocarmycin Analog

Popular Products