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Rohitukin

CAT: 0013-GTR19198601-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198601-02Size:100 mg
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Description
Rohitukin
CAS Number
62653-92-3
Smiles
[H][C@]12CC (=O) OC[C@@]1 (C) OC (=O) C[C@H] (OC (C) =O) [C@]2 (C) [C@@]1 ([H]) [C@@H] (OC=O) [C@H] (OC (=O) CC (C) C) [C@@]2 (C) [C@@H] (CC (=O) [C@]2 (O) C1=C) c1ccoc1
Molecular Formula
C34H42O13
Molecular Weight
658.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rohitukin

a limonoid from Turraea obtusifolia (Meliaceae); structure in first source; RN refers to (1alpha,4abeta,5beta,11beta,12alpha,13alpha,14beta,17alpha)-isomer

CAS Number62653-92-3
PubChem CID99982
IUPAC Name[6-(4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl)-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbutanoate
Molecular FormulaC34H42O13
Molecular Weight658.7
XLogP2.2
Topological Polar Surface Area182
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count47
Formal Charge0
Complexity1360
SMILES
CC(C)CC(=O)OC1C(C(C(=C)C2(C1(C(CC2=O)C3=COC=C3)C)O)C4(C5CC(=O)OCC5(OC(=O)CC4OC(=O)C)C)C)OC=O
InChI
InChI=1S/C34H42O13/c1-17(2)10-26(39)46-30-29(44-16-35)28(18(3)34(41)23(37)11-21(33(30,34)7)20-8-9-42-14-20)32(6)22-12-25(38)43-15-31(22,5)47-27(40)13-24(32)45-19(4)36/h8-9,14,16-17,21-22,24,28-30,41H,3,10-13,15H2,1-2,4-7H3
InChIKey
BGIQNWKPRGQOMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rohitukin
CAS: 62653-92-3
CID: 99982
Formula: C34H42O13
MW: 658.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight658.7
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass658.26254139
Monoisotopic Mass658.26254139
Topological Polar Surface Area182 Ų
Heavy Atom Count47
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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