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Calanolide B

CAT: 0013-GTR19209156-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209156-02Size:50 mg
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Description
Calanolide B is a novel coumarin-class HIV-1 inhibitor derived from Calophyllum lanigerum. It functions as a non-nucleoside reverse transcriptase inhibitor (NNRTI) and has demonstrated antiviral activity in both in vitro assays and in vivo animal models for HIV research.
CAS Number
142632-33-5
Smiles
C (CC) C=1C2=C (C3=C (C4=C2OC (C) (C) C=C4) O[C@H] (C) [C@@H] (C) [C@H]3O) OC (=O) C1
Molecular Formula
C22H26O5
Molecular Weight
370.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(10R,11S,12R)-11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one

calanolide B has been reported in Calophyllum lanigerum with data available.

CAS Number142632-33-5
PubChem CID65008
IUPAC Name(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Molecular FormulaC22H26O5
Molecular Weight370.4
XLogP3.8
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity666
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@@H]([C@@H]([C@H](O4)C)C)O
InChI
InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m1/s1
InChIKey
NIDRYBLTWYFCFV-SEDUGSJDSA-N
Chemical Structure
2D Structure
2D structure of (10R,11S,12R)-11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one
CAS: 142632-33-5
CID: 65008
Formula: C22H26O5
MW: 370.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass370.17802393
Monoisotopic Mass370.17802393
Topological Polar Surface Area65 Ų
Heavy Atom Count27
Formal Charge0
Complexity666
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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