DBET1 10mM * 1mL in DMSO

CAT: 0628-A16858-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No

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CAT#:0628-A16858-10mM-DSize:10 mM x 1mL in DMSO

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CAS Number

1799711-21-9

Chemical Information

dBET1

CAS Number	1799711-21-9
PubChem CID	91799313
IUPAC Name	2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide
Molecular Formula	C38H37ClN8O7S
Molecular Weight	785.3
XLogP	3.2
Topological Polar Surface Area	222
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Heavy Atom Count	55
Formal Charge	0
Complexity	1550

SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C

InChI

InChI=1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)40-15-4-5-16-41-30(50)18-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,49)(H,41,50)(H,43,48,51)/t25-,26?/m0/s1

InChIKey

LKEGXJXRNBALBV-PMCHYTPCSA-N

Chemical Structure

2D Structure

CAS: 1799711-21-9

CID: 91799313

Formula: C38H37ClN8O7S

MW: 785.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	785.3
XLogP3	3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	784.2194444
Monoisotopic Mass	784.2194444
Topological Polar Surface Area	222 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1550
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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DBET1 10mM * 1mL in DMSO

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