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PF 1022A

CAT: 0013-GTR19203277-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203277-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PF 1022A
CAS Number
133413-70-4
Field of Research
Infectious Disease & Virology
Purity
98.93% (May vary between batches)
Smiles
C ([C@@H]1C (=O) N (C) [C@@H] (CC (C) C) C (=O) O[C@H] (C) C (=O) N (C) [C@@H] (CC (C) C) C (=O) O[C@H] (CC2=CC=CC=C2) C (=O) N (C) [C@@H] (CC (C) C) C (=O) O[C@H] (C) C (=O) N (C) [C@@H] (CC (C) C) C (=O) O1) C3=CC=CC=C3
Molecular Formula
C52H76N4O12
Molecular Weight
949.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-dibenzyl-3,9,15,21-tetraisobutyl-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclo-tetracosane-2,5,8,11,14,17,20,23-octaone

PF1022A is a cyclooctadepsipeptide.

CAS Number133413-70-4
PubChem CID159590
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
Molecular FormulaC52H76N4O12
Molecular Weight949.2
XLogP9.5
Topological Polar Surface Area186
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count68
Formal Charge0
Complexity1580
SMILES
C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2)CC(C)C)C)C)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C
InChI
InChI=1S/C52H76N4O12/c1-31(2)25-39-49(61)65-35(9)45(57)53(11)42(28-34(7)8)52(64)68-44(30-38-23-19-16-20-24-38)48(60)56(14)40(26-32(3)4)50(62)66-36(10)46(58)54(12)41(27-33(5)6)51(63)67-43(47(59)55(39)13)29-37-21-17-15-18-22-37/h15-24,31-36,39-44H,25-30H2,1-14H3/t35-,36-,39+,40+,41+,42+,43-,44-/m1/s1
InChIKey
YJNUXGPXJFAUQJ-LYWANRAQSA-N
Chemical Structure
2D Structure
2D structure of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-dibenzyl-3,9,15,21-tetraisobutyl-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclo-tetracosane-2,5,8,11,14,17,20,23-octaone
CAS: 133413-70-4
CID: 159590
Formula: C52H76N4O12
MW: 949.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight949.2
XLogP39.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass948.54597387
Monoisotopic Mass948.54597387
Topological Polar Surface Area186 Ų
Heavy Atom Count68
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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