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Calanolide A

CAT: 0013-GTR19197963-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197963-02Size:50 mg
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Description
Calanolide A
CAS Number
142632-32-4
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

(+)-Calanolide A

(+)-calanolide A is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10R,11S,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a delta-lactone, a secondary alcohol, a cyclic ether and an organic heterotetracyclic compound.

CAS Number142632-32-4
PubChem CID64972
IUPAC Name(16R,17S,18S)-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-FMTVUPSXSA-N
Chemical Structure
2D Structure
2D structure of (+)-Calanolide A
CAS: 142632-32-4
CID: 64972
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

Alternative Products

CatalogName
HY-116791Calanolide A
443768(+) -Calanolide A
TRC-C125000-100MG(+)-Calanolide A
MBS5762010Calanolide E
T70700-01Calanolide B
TBZ0128Calanolide C

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