Lupeol Acetate

CAS

1617-68-1

Catalog Number

ACM1617681

Category

Steroidal Compounds

Molecular Weight

468.77

Molecular Formula

C32H52O2

MSDS COA Spec Sheet

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Specification

Synonyms

3-O-acetyl-lupeol; lup-20(29)-en-3-yl acetate; (3beta)-lup-20(29)-en-3-yl acetate; lupeol acetate; 3-acetoxy-28-deoxobetulin; 3-Acetyllupeol; Lupeyl acetate; LUPENYL ACETATE;

IUPAC Name

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate

Canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C

InChI

InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1

InChI Key

ODSSDTBFHAYYMD-YOJQYFTNSA-N

Boiling Point

502.7ºC at 760mmHg

Melting Point

218ºC

Flash Point

254.7ºC

Density

1.01g/cm³

Appearance

Powder

Exact Mass

468.39700

What is the molecular formula of Lupeol acetate?

The molecular formula of Lupeol acetate is C32H52O2.

What is the molecular weight of Lupeol acetate?

The molecular weight of Lupeol acetate is 468.8 g/mol.

What is the IUPAC Name of Lupeol acetate?

The IUPAC Name of Lupeol acetate is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate.

What is the InChIKey of Lupeol acetate?

The InChIKey of Lupeol acetate is ODSSDTBFHAYYMD-YOJQYFTNSA-N.

What is the Canonical SMILES of Lupeol acetate?

The Canonical SMILES of Lupeol acetate is CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C.

What is the CAS Number of Lupeol acetate?

The CAS Number of Lupeol acetate is 1617-68-1.

How many hydrogen bond acceptors does Lupeol acetate have?

Lupeol acetate has 2 hydrogen bond acceptors.

What is the topological polar surface area of Lupeol acetate?

The topological polar surface area of Lupeol acetate is 26.3Å².

What is the formal charge of Lupeol acetate?

The formal charge of Lupeol acetate is 0.