Duocarmycin Impurity 1

CAT: 1596-AR-D07869-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D07869-02Size:25 Units

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CAS Number

128300-13-0

Molecular Formula

C18H19NO3

Molecular Weight

297.35

API Name

Duocarmycin

Chemical Information

(8BR,9aS)-tert-butyl 4-oxo-9,9a-dihydro-1H-benzo[e]cyclopropa[c]indole-2(4H)-carboxylate

CAS Number	128300-13-0
PubChem CID	10913517
IUPAC Name	tert-butyl (1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate
Molecular Formula	C18H19NO3
Molecular Weight	297.3
XLogP	2.7
Topological Polar Surface Area	46.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	573

SMILES

CC(C)(C)OC(=O)N1C[C@H]2C[C@@]23C1=CC(=O)C4=CC=CC=C34

InChI

InChI=1S/C18H19NO3/c1-17(2,3)22-16(21)19-10-11-9-18(11)13-7-5-4-6-12(13)14(20)8-15(18)19/h4-8,11H,9-10H2,1-3H3/t11-,18-/m1/s1

InChIKey

BSXDTBRZYMNNRS-ADLMAVQZSA-N

Chemical Structure

2D Structure

CAS: 128300-13-0

CID: 10913517

Formula: C18H19NO3

MW: 297.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	297.3
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	297.13649347
Monoisotopic Mass	297.13649347
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	573
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-D07870-01	Duocarmycin Impurity 2
AR-D07871-01	Duocarmycin Impurity 3
AR-D02551-01	Duocarmycin (CD-1)
AR-D07868-01	Duocarmycin SA
AR-N01491-01	Nifedipine Impurity 1 (Benidipine Impurity 5)
AR-B01168-01	Benidipine Impurity 5 (Nifedipine Impurity 1)
AR-E10592-01	MTBE Impurity 1 and MTBE Impurity 2
AR-C01419-01	Carfilzomib Impurity 1
AR-C01358-01	Carbetocin Impurity 1
AR-C06087-01	Carbazole Impurity 1