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Cholesterol Heptyl Carbonate

CAT: 0926-FC61980Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FC61980Size:25 g
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CAS Number
15455-81-9
Synonyms
Heptyl Carbonic Acid Cholesterol Ester
MDL Number
MFCD00059505
Smiles
CCCCCCCOC (=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

Cholesterol Heptyl Carbonate
CAS Number15455-81-9
PubChem CID44630089
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] heptyl carbonate
Molecular FormulaC35H60O3
Molecular Weight528.8
XLogP12.4
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Heavy Atom Count38
Formal Charge0
Complexity801
SMILES
CCCCCCCOC(=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/C35H60O3/c1-7-8-9-10-11-23-37-33(36)38-28-19-21-34(5)27(24-28)15-16-29-31-18-17-30(26(4)14-12-13-25(2)3)35(31,6)22-20-32(29)34/h15,25-26,28-32H,7-14,16-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1
InChIKey
VVEXXPUMMZEWSU-SJTWHRLHSA-N
Chemical Structure
2D Structure
2D structure of Cholesterol Heptyl Carbonate
CAS: 15455-81-9
CID: 44630089
Formula: C35H60O3
MW: 528.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.8
XLogP312.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count14
Exact Mass528.45424577
Monoisotopic Mass528.45424577
Topological Polar Surface Area35.5 Ų
Heavy Atom Count38
Formal Charge0
Complexity801
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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Alternative Products

CatalogName
sc-485596Cholesterol Heptyl Carbonate
sc-486456Cholesterol Amyl 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
sc-486457Cholesterol n-Octyl Carbonate

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