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Duocarmycin MA

CAT: 0926-NPC28657-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-NPC28657-01Size:5 mg
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CAS Number
1613286-57-9
MDL Number
MFCD28968738
Smiles
CC (C) (C) OC (=O) NC1=CC=C (C=C1) C (=O) NC2=CC3=C (C=C2) C=C (N3) C (=O) N4CC (C5=C4C=C (C6=CC=CC=C65) O) CCl
Molecular Formula
C34H31ClN4O5
Molecular Weight
611.1 g/mol
Controlled
No

Chemical Information

Duocarmycin MA
CAS Number1613286-57-9
PubChem CID129896986
IUPAC Nametert-butyl N-[4-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamoyl]phenyl]carbamate
Molecular FormulaC34H31ClN4O5
Molecular Weight611.1
XLogP6.1
Topological Polar Surface Area124
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1060
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)C=C(N3)C(=O)N4C[C@H](C5=C4C=C(C6=CC=CC=C65)O)CCl
InChI
InChI=1S/C34H31ClN4O5/c1-34(2,3)44-33(43)37-22-11-8-19(9-12-22)31(41)36-23-13-10-20-14-27(38-26(20)15-23)32(42)39-18-21(17-35)30-25-7-5-4-6-24(25)29(40)16-28(30)39/h4-16,21,38,40H,17-18H2,1-3H3,(H,36,41)(H,37,43)/t21-/m1/s1
InChIKey
MZXQBIDDBQCHFP-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of Duocarmycin MA
CAS: 1613286-57-9
CID: 129896986
Formula: C34H31ClN4O5
MW: 611.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight611.1
XLogP36.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass610.1982978
Monoisotopic Mass610.1982978
Topological Polar Surface Area124 Ų
Heavy Atom Count44
Formal Charge0
Complexity1060
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

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