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Cholesterol Amyl Carbonate

CAT: 0926-FC61987-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FC61987-01Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
15455-79-5
Synonyms
Amyl Carbonic Acid Cholesterol Ester; Cholesterol Pentyl Carbonate; Pentyl Carbonic Acid Cholesterol Ester
MDL Number
MFCD00059503
Smiles
CCCCCOC (=O) O[C@H]1CC[C@@]2 ([C@H]3CC[C@]4 ([C@H] ([C@@H]3CC=C2C1) CC[C@@H]4[C@H] (C) CCCC (C) C) C) C
Controlled
No

Chemical Information

(3beta)-Cholest-5-en-3-yl pentyl carbonate
CAS Number15455-79-5
PubChem CID44630194
IUPAC Name[(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] pentyl carbonate
Molecular FormulaC33H56O3
Molecular Weight500.8
XLogP11.3
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Heavy Atom Count36
Formal Charge0
Complexity771
SMILES
CCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C33H56O3/c1-7-8-9-21-35-31(34)36-26-17-19-32(5)25(22-26)13-14-27-29-16-15-28(24(4)12-10-11-23(2)3)33(29,6)20-18-30(27)32/h13,23-24,26-30H,7-12,14-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKey
AXZGKUVSDXMPGA-FLFWOSPYSA-N
Chemical Structure
2D Structure
2D structure of (3beta)-Cholest-5-en-3-yl pentyl carbonate
CAS: 15455-79-5
CID: 44630194
Formula: C33H56O3
MW: 500.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.8
XLogP311.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Exact Mass500.42294564
Monoisotopic Mass500.42294564
Topological Polar Surface Area35.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity771
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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FC61983-01Cholesterol Ethyl Carbonate
FC61982Cholesterol Methyl Carbonate
FC61981-01Cholesterol oleyl carbonate
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Alternative Products

CatalogName
sc-486456Cholesterol Amyl Carbonate
OR1078126Amyl 4-Carboxyphenyl Carbonate
sc-485596Cholesterol Heptyl Carbonate
sc-486454Cholesterol Isopropyl Carbonate
sc-486132Cholesterol nonyl carbonate
sc-486960Cholesterol Lauryl Carbonate
sc-485676Cholesterol Hexyl Carbonate
OR1030382Cholesterol Oleyl Carbonate
sc-486453Cholesterol Ethyl Carbonate
sc-486455Cholesterol Butyl Carbonate

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