Ombrabulin hydrochloride 50mg

CAT: 0628-A21040-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A21040-50Size:50 mg

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CAS Number

253426-24-3

Chemical Information

Ombrabulin Hydrochloride

CAS Number	253426-24-3
PubChem CID	6918404
IUPAC Name	(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]propanamide;hydrochloride
Molecular Formula	C21H27ClN2O6
Molecular Weight	438.9
Topological Polar Surface Area	112
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	30
Formal Charge	0
Complexity	517

SMILES

COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)[C@H](CO)N.Cl

InChI

InChI=1S/C21H26N2O6.ClH/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3;/h5-11,15,24H,12,22H2,1-4H3,(H,23,25);1H/b6-5-;/t15-;/m0./s1

InChIKey

UQNRTPFLTRZEIM-MRWUDIQNSA-N

Chemical Structure

2D Structure

CAS: 253426-24-3

CID: 6918404

Formula: C21H27ClN2O6

MW: 438.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	438.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	438.1557643
Monoisotopic Mass	438.1557643
Topological Polar Surface Area	112 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	517
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Ombrabulin hydrochloride 50mg

Chemical Information

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