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Chemistry

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Also known as: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] benzoate, Cholesterylbenzoate, 5-cholesten-3.beta.-ol benzoate, Mfcd00003635, Cholest-5-en-3-ol (3.beta.)-, benzoate, Chemdiv1_019249
Molecular Formula
C34H50O2
Molecular Weight
490.8  g/mol
InChI Key
UVZUFUGNHDDLRQ-UHFFFAOYSA-N

Cholesteryl Benzoate
1 2D Structure

Cholesteryl Benzoate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
2.1.2 InChI
InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3
2.1.3 InChI Key
UVZUFUGNHDDLRQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] Benzoate

2. Cholesterylbenzoate

3. 5-cholesten-3.beta.-ol Benzoate

4. Mfcd00003635

5. Cholest-5-en-3-ol (3.beta.)-, Benzoate

6. Chemdiv1_019249

7. Schembl12290962

8. Hms641k21

9. Dtxsid30862274

10. Sy059916

11. Ft-0623756

12. Sr-01000391777

13. Sr-01000391777-1

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 490.8 g/mol
Molecular Formula C34H50O2
XLogP310.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass490.381080833 g/mol
Monoisotopic Mass490.381080833 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count36
Formal Charge0
Complexity806
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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[{"dataSource":"API Import","activeIngredients":"","year":"2022","qtr":"Q2","strtotime":1654281000,"product":"C75802-CONF CHOLESTERYL BENZOATE 98%","address":"PLOT.NO.12,BOMMASANDRA-JIGANI LINK ROAD,INDL.AREA,ANEKAL TQ, Contact N","city":"BANGALORE","supplier":"MERCK GROUP","supplierCountry":"UNITED STATES","foreign_port":"NA","customer":"SIGMA ALDRICH CHEMICALS PRIVATE LIMITED","customerCountry":"INDIA","quantity":"1.00","actualQuantity":"1000","unit":"GMS","unitRateFc":"46","totalValueFC":"605.5","currency":"INR","unitRateINR":"47.2","date":"04-Jun-2022","totalValueINR":"47240.49","totalValueInUsd":"605.5","indian_port":"BANGALORE AIR","hs_no":"29163990","bill_no":"8974207","productDescription":"API","marketType":"REGULATED MARKET","country":"UNITED STATES","selfForZScoreResived":"Pharma Grade","supplierPort":"NA","supplierAddress":"","customerAddress":"PLOT.NO.12,BOMMASANDRA-JIGANI LINK ROAD,INDL.AREA,ANEKAL TQ, Contact N"}]
04-Jun-2022
04-Jun-2022
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