(S, R) -In-Tox

CAT: 0127-OR1034479-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1034479-01Size:50 mg

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CAS Number

1239015-11-2

Purity

95%

Smiles

CC(C1=N[C@@H](C(C=CC=C2)=C2C3)[C@@H]3O1)(CC4=N[C@@H]5[C@@H](CC6=C5C=CC=C6)O4)C7=N[C@@H]8[C@@H](CC9=C8C=CC=C9)O7

Chemical Information

(S,R)-In-TOX

CAS Number	1239015-11-2
PubChem CID	60149546
IUPAC Name	(3aR,8bS)-2-[1,2-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
Molecular Formula	C33H29N3O3
Molecular Weight	515.6
XLogP	4.8
Topological Polar Surface Area	64.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	39
Formal Charge	0
Complexity	1050

SMILES

CC(CC1=N[C@@H]2[C@H](O1)CC3=CC=CC=C23)(C4=N[C@@H]5[C@H](O4)CC6=CC=CC=C56)C7=N[C@@H]8[C@H](O7)CC9=CC=CC=C89

InChI

InChI=1S/C33H29N3O3/c1-33(31-35-29-22-12-6-3-9-19(22)15-25(29)38-31,32-36-30-23-13-7-4-10-20(23)16-26(30)39-32)17-27-34-28-21-11-5-2-8-18(21)14-24(28)37-27/h2-13,24-26,28-30H,14-17H2,1H3/t24-,25-,26-,28+,29+,30+/m1/s1

InChIKey

YLOSTUMAQZEZMP-LILTZDJXSA-N

Chemical Structure

2D Structure

CAS: 1239015-11-2

CID: 60149546

Formula: C33H29N3O3

MW: 515.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	515.6
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	515.22089180
Monoisotopic Mass	515.22089180
Topological Polar Surface Area	64.8 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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579722-01	TOX
MBS536472-01	TOX antibody
579724-01	TOX (FITC)
MBS152333-01	TOX Peptide
579723-01	TOX (Biotin)
579725-01	TOX (HRP)

(S, R) -In-Tox

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