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6Alpha-Hydroxypolyporenic acid C

CAT: 0926-ZAA51363-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-ZAA51363-01Size:10 mg
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CAS Number
24513-63-1
Smiles
C1=CNC (=C1I) C=O
Molecular Formula
C31H46O5
Molecular Weight
498.70 g/mol
Controlled
No

Chemical Information

6alpha-Hydroxypolyporenic acid C

6alpha-Hydroxypolyporenic acid C is a cholanoid.

CAS Number24513-63-1
PubChem CID101280198
IUPAC Name(2R)-2-[(5R,6S,10S,13R,14R,16R,17R)-6,16-dihydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Molecular FormulaC31H46O5
Molecular Weight498.7
XLogP4.9
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity1030
SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=C[C@@H]([C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O
InChI
InChI=1S/C31H46O5/c1-17(2)18(3)9-10-19(27(35)36)25-23(33)16-31(8)21-15-22(32)26-28(4,5)24(34)12-13-29(26,6)20(21)11-14-30(25,31)7/h11,15,17,19,22-23,25-26,32-33H,3,9-10,12-14,16H2,1-2,4-8H3,(H,35,36)/t19-,22+,23-,25+,26+,29-,30-,31+/m1/s1
InChIKey
NRSIOSASQDHZSI-OTNSLKBZSA-N
Chemical Structure
2D Structure
2D structure of 6alpha-Hydroxypolyporenic acid C
CAS: 24513-63-1
CID: 101280198
Formula: C31H46O5
MW: 498.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.7
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass498.33452456
Monoisotopic Mass498.33452456
Topological Polar Surface Area94.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity1030
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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