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Handelin

CAT: 0926-MCA68722-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-MCA68722-02Size:50 mg
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CAS Number
62687-22-3
MDL Number
MFCD11656142
Smiles
CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H] ([C@H] (C[C@@]2 (C) O) OC (=O) C) [C@@]4 (C[C@@]56C=C[C@@]4 ([C@@H]5[C@@H]7[C@@H] (CC[C@@]6 (C) O) C (=C) C (=O) O7) C) C (=O) O3
Molecular Formula
C32H40O8
Molecular Weight
552.66 g/mol
Controlled
No

Chemical Information

Handelin

Handelin has been reported in Polychrysum tadshikorum with data available.

CAS Number62687-22-3
PubChem CID3085251
IUPAC Name[(2'R,5R,6S,9'S,9bS)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-5-yl] acetate
Molecular FormulaC32H40O8
Molecular Weight552.7
XLogP2.9
Topological Polar Surface Area119
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count40
Formal Charge0
Complexity1320
SMILES
CC1=CCC2C1[C@@H]3C(C[C@H]([C@@]2(C)O)OC(=O)C)C4(CC56C=CC4(C5[C@@H]7C(CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3
InChI
InChI=1S/C32H40O8/c1-15-7-8-19-22(15)24-20(13-21(30(19,6)37)38-17(3)33)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-29(31,5)36)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18?,19?,20?,21-,22?,23+,24+,25?,28?,29-,30+,31?,32?/m1/s1
InChIKey
DSNIKOZTDZBWKD-XMNJDQQWSA-N
Chemical Structure
2D Structure
2D structure of Handelin
CAS: 62687-22-3
CID: 3085251
Formula: C32H40O8
MW: 552.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.7
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass552.27231823
Monoisotopic Mass552.27231823
Topological Polar Surface Area119 Ų
Heavy Atom Count40
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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