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Cholesterol Hydrogen Phthalate

CAT: 0024-sc-486451Size: 10 gDry Ice: NoHazardous: No
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CAT#:0024-sc-486451Size:10 g
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CAS Number
6732-01-0

Chemical Information

Cholesteryl hydrogen phthalate
CAS Number6732-01-0
PubChem CID111235
IUPAC Name2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid
Molecular FormulaC35H50O4
Molecular Weight534.8
XLogP10.3
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity937
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5C(=O)O)C)C
InChI
InChI=1S/C35H50O4/c1-22(2)9-8-10-23(3)29-15-16-30-28-14-13-24-21-25(17-19-34(24,4)31(28)18-20-35(29,30)5)39-33(38)27-12-7-6-11-26(27)32(36)37/h6-7,11-13,22-23,25,28-31H,8-10,14-21H2,1-5H3,(H,36,37)/t23-,25+,28+,29-,30+,31+,34+,35-/m1/s1
InChIKey
DNRPYEJJPBQNQB-MMFRCHASSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl hydrogen phthalate
CAS: 6732-01-0
CID: 111235
Formula: C35H50O4
MW: 534.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.8
XLogP310.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass534.37091007
Monoisotopic Mass534.37091007
Topological Polar Surface Area63.6 Ų
Heavy Atom Count39
Formal Charge0
Complexity937
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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