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Dehydrosulphurenic acid

CAT: 0931-TN7664-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7664-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
175615-56-2
Bioactivity
Dehydrosulphurenic acid, a triterpenoid, can be isolated from Fomes officinalis ames [1].
Smiles
C[C@]12C=3C([C@]4(C)[C@@](CC3)(C(C)(C)[C@@H](O)CC4)[H])=CC[C@]1(C)[C@@]([C@@H](CCC(C(C)C)=C)C(O)=O)(C[C@@H]2O)[H]
Molecular Formula
C31H48O4
Molecular Weight
484.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dehydrosulphurenic acid

Dehydroesulfurenic acid has been reported in Taiwanofungus camphoratus with data available.

CAS Number175615-56-2
PubChem CID15250828
IUPAC Name(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Molecular FormulaC31H48O4
Molecular Weight484.7
XLogP6.4
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity957
SMILES
CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O
InChI
InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31-/m1/s1
InChIKey
DGVHJZPQGFRVEC-JBDXZHTESA-N
Chemical Structure
2D Structure
2D structure of Dehydrosulphurenic acid
CAS: 175615-56-2
CID: 15250828
Formula: C31H48O4
MW: 484.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.7
XLogP36.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass484.35526001
Monoisotopic Mass484.35526001
Topological Polar Surface Area77.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity957
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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