Products for Research Use Only
RegisterLogin

Duocarmycin TM

CAT: 0127-BUP05388-02Size: 5 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0127-BUP05388-02Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
157922-77-5
Purity
=98%
Smiles
COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21

Chemical Information

Duocarmycin TM
CAS Number157922-77-5
PubChem CID394851
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
Molecular FormulaC25H23ClN2O5
Molecular Weight466.9
XLogP4.6
Topological Polar Surface Area84
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity712
SMILES
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H](C4=C3C=C(C5=CC=CC=C54)O)CCl)OC)OC
InChI
InChI=1S/C25H23ClN2O5/c1-31-20-9-13-8-17(27-22(13)24(33-3)23(20)32-2)25(30)28-12-14(11-26)21-16-7-5-4-6-15(16)19(29)10-18(21)28/h4-10,14,27,29H,11-12H2,1-3H3/t14-/m1/s1
InChIKey
NRHDGIYFJJUFKN-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of Duocarmycin TM
CAS: 157922-77-5
CID: 394851
Formula: C25H23ClN2O5
MW: 466.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.9
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass466.1295495
Monoisotopic Mass466.1295495
Topological Polar Surface Area84 Ų
Heavy Atom Count33
Formal Charge0
Complexity712
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
BUP14132-01(S) -Seco-Duocarmycin SA
BUP05225-01TM-N1324
BUP02023-01TM-25659
PC1008610-01AlkylFluor (TM)
BUP01895-01BuChE-IN-TM-10
OR1030946-01Tergitol (TM) XH (Nonionic)

Alternative Products

CatalogName
MBS3842936-01Duocarmycin
MBS5769013Duocarmycin A
M26182-01Duocarmycin TM
HY-130978-01Duocarmycin DM
T11115-01Duocarmycin GA
MBS130425-01Duocarmycin CN
A18472-100Duocarmycin 100mg
A21433-1Duocarmycin A 1mg
GTR19205999-01Duocarmycin MB
GTR19202727-01Duocarmycin Analog

Popular Products