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Penitrem A

CAT: 0926-BP162742-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-BP162742-02Size:5 mg
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CAS Number
12627-35-9
Smiles
CC (=C) [C@@H]1[C@@H] ([C@@H]2[C@@]3 (O2) [C@@H] (O1) CC[C@]4 ([C@]3 (CC[C@@H]5[C@@]4 (C6=C7[C@H]5OC ([C@H]8C[C@H]9[C@@]8 (C1=C7C (=CC (=C1CC9=C) Cl) N6) O) (C) C) C) O) C) O
Controlled
No

Chemical Information

Penitrem A

Penitrem A is an organic heterotricyclic compound and an organooxygen compound.

CAS Number12627-35-9
PubChem CID6610243
IUPAC Name(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol
Molecular FormulaC37H44ClNO6
Molecular Weight634.2
XLogP3.8
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count45
Formal Charge0
Complexity1420
SMILES
CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@]8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O
InChI
InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
InChIKey
JDUWHZOLEDOQSR-JKPSMKLGSA-N
Chemical Structure
2D Structure
2D structure of Penitrem A
CAS: 12627-35-9
CID: 6610243
Formula: C37H44ClNO6
MW: 634.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight634.2
XLogP33.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass633.2857158
Monoisotopic Mass633.2857158
Topological Polar Surface Area107 Ų
Heavy Atom Count45
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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