Hecogenin Acetate

CAS

915-35-5

Catalog Number

ACM915355

Category

Steroidal Compounds

Molecular Weight

472.66

Molecular Formula

C29H44O5

MSDS COA Spec Sheet

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Specification

Synonyms

25R,5ALPHA-SPIROSTAN-3BETA-OL-12-ONE 3-ACETATE;5-ALPHA, 20-ALPHA, 22-ALPHA, 25D-SPIROSTAN-3-BETA-OL-12-ONE ACETATE;HECOGENIN ACETATE;12-oxo-5-alpha-spirostan-3-beta-yl acetate;(-)-HECOGENIN ACETATE, TECH., 90%;HECOGENIN ALCOHOL;(22R,25R)-3β-Acetoxy-5α-sp

IUPAC Name

Hecogenin Acetate

Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1

InChI Key

CVKZWRTYHCDWTE-RSEFXUKDSA-N

Boiling Point

557.5ºC at 760mmHg

Melting Point

246-248ºC (dec.)(lit.)

Flash Point

264.7ºC

Density

1.15g/cm³

EC Number

213-021-7

Exact Mass

472.31900

Physical Description

Hecogenin acetate (5g)

Safety Description

S22-S24/25

What is the molecular formula of Hecogenin acetate?

The molecular formula of Hecogenin acetate is C29H44O5.

What is the computed molecular weight of Hecogenin acetate?

The computed molecular weight of Hecogenin acetate is 472.7 g/mol.

What is the IUPAC name of Hecogenin acetate?

The IUPAC name of Hecogenin acetate is [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.0 2,9 .0 4,8 .0 13,18 ]icosane-6,2'-oxane]-16-yl] acetate.

What is the InChI of Hecogenin acetate?

The InChI of Hecogenin acetate is InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17+,19+,20+,21-,22+,23+,24+,26+,27+,28-,29-/m1/s1.

What is the InChIKey of Hecogenin acetate?

The InChIKey of Hecogenin acetate is CVKZWRTYHCDWTE-RSEFXUKDSA-N.

What is the canonical SMILES of Hecogenin acetate?

The canonical SMILES of Hecogenin acetate is CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1.

What is the common chemistry CAS number of Hecogenin acetate?

The common chemistry CAS number of Hecogenin acetate is 915-35-5.

What is the ChEMBL ID of Hecogenin acetate?

The ChEMBL ID of Hecogenin acetate is CHEMBL2332640.

What is the hydrogen bond donor count of Hecogenin acetate?

The hydrogen bond donor count of Hecogenin acetate is 0.

What is the topological polar surface area of Hecogenin acetate?

The topological polar surface area of Hecogenin acetate is 61.8Å².