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20-O-Demethyl-AP3

CAT: 0013-GTR19188820-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188820-01Size:5 mg
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Description
20-O-Demethyl-AP3
CAS Number
72902-38-6
Field of Research
Signal Transduction
Purity
99.57% (May vary between batches)
Smiles
[H][C@@]12O[C@@]1 (C) [C@H] (CC (=O) N (C) c1cc (C\C (C) =C/C=C/[C@@H] (OC) [C@@]3 (O) C[C@] ([H]) (OC (=O) N3) [C@H]2C) cc (O) c1Cl) OC (=O) C (C) C |c:17, t:19|
Molecular Formula
C31H41ClN2O9
Molecular Weight
621.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-12,21-dihydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
CAS Number72902-38-6
PubChem CID131884157
IUPAC Name[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-12,21-dihydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
Molecular FormulaC31H41ClN2O9
Molecular Weight621.1
XLogP2.8
Topological Polar Surface Area147
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count43
Formal Charge0
Complexity1130
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/CC3=CC(=C(C(=C3)O)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C31H41ClN2O9/c1-16(2)28(37)42-24-14-25(36)34(6)20-12-19(13-21(35)26(20)32)11-17(3)9-8-10-23(40-7)31(39)15-22(41-29(38)33-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,35,39H,11,14-15H2,1-7H3,(H,33,38)/b10-8-,17-9-/t18-,22+,23-,24+,27+,30+,31+/m1/s1
InChIKey
YQVKSZNVVCIETH-AJWAOHEYSA-N
Chemical Structure
2D Structure
2D structure of [(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-12,21-dihydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
CAS: 72902-38-6
CID: 131884157
Formula: C31H41ClN2O9
MW: 621.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight621.1
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass620.2500586
Monoisotopic Mass620.2500586
Topological Polar Surface Area147 Ų
Heavy Atom Count43
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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