PPI-2206 - CAS 1403850-91-8

Catalog:	BB058058
Product Name:	PPI-2206
CAS:	1403850-91-8
Synonyms:	(2S)-N-[(5S,8S,13aR,18bS)-5-(1,1-Dimethylethyl)-17-fluoro-6,7,8,9,13a,14-hexahydro-2-[4-(hydroxymethyl)-2-oxazolyl]-7-oxo-1,4-epoxy-10,12-etheno-5H-[1,4]diazacyclotridecino[7',8':3,4]furo[2,3-b]indol-8-yl]-2-hydroxy-3-methyl-butanamide

Technical Data

IUPAC Name:	(2S)-N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
Description:	A diazonamide analog for treatment of cancer and other proliferative disorders.
Molecular Weight:	645.68
Molecular Formula:	C34H36FN5O7
Canonical SMILES:	CC(C)C(C(=O)NC1CC2=CC3=C(C=C2)OC4C3(C5=C(N4)C=CC(=C5)F)C6=C(N=C(O6)C(NC1=O)C(C)(C)C)C7=NC(=CO7)CO)O
InChI:	InChI=1S/C34H36FN5O7/c1-15(2)25(42)29(44)37-22-11-16-6-9-23-20(10-16)34(19-12-17(35)7-8-21(19)38-32(34)46-23)27-24(30-36-18(13-41)14-45-30)39-31(47-27)26(33(3,4)5)40-28(22)43/h6-10,12,14-15,22,25-26,32,38,41-42H,11,13H2,1-5H3,(H,37,44)(H,40,43)/t22-,25-,26+,32+,34-/m0/s1
InChI Key:	ASKSNRMVOUTNLC-UQGRYWQXSA-N
References:	Wei, Q., et al. U.S. Pat. Appl. Publ. (2012), US 20120270841 A1 20121025.

Complexity:	1190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	645.25987667
Formal Charge:	0
Heavy Atom Count:	47
Hydrogen Bond Acceptor Count:	11
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	645.25987667
Rotatable Bond Count:	6
Topological Polar Surface Area:	172Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8