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Threo-6'-hydroxyustusolate C

CAT: 0926-AXB54307-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-AXB54307-02Size:10 mg
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CAS Number
1175543-07-3
Smiles
CC (C (C=CC=CC (=O) OC1C=C2COC (=O) C2 (C3 (C1C (CCC3) (C) C) C) O) O) O
Molecular Formula
C23H32O7
Molecular Weight
420.5 g/mol
Controlled
No

Chemical Information

threo-6'-Hydroxyustusolate C

threo-6'-Hydroxyustusolate C has been reported in Aspergillus insuetus and Aspergillus ustus with data available.

CAS Number1175543-07-3
PubChem CID51693437
IUPAC Name[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6S,7S)-6,7-dihydroxyocta-2,4-dienoate
Molecular FormulaC23H32O7
Molecular Weight420.5
XLogP2.1
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity795
SMILES
C[C@@H]([C@H](/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O)O)O
InChI
InChI=1S/C23H32O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19,24-25,28H,7,10-11,13H2,1-4H3/b8-5+,9-6+/t14-,16-,17+,19-,22-,23-/m0/s1
InChIKey
AVBLSPPEZPLINV-XSAKGQBTSA-N
Chemical Structure
2D Structure
2D structure of threo-6'-Hydroxyustusolate C
CAS: 1175543-07-3
CID: 51693437
Formula: C23H32O7
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass420.21480336
Monoisotopic Mass420.21480336
Topological Polar Surface Area113 Ų
Heavy Atom Count30
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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