(5alpha)-Androsta-2,16-dien-17-yl acetate

HCID 46926496CAS 50588-42-6
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
PEPMRHLQYPCJPR-KPKYYQPRSA-N
Molecular formula
C21H30O2
Average molar mass
314.5 g/mol
Monoisotopic mass
314.2245802

Names & identifiers

Preferred name
(5alpha)-Androsta-2,16-dien-17-yl acetate
IUPAC
[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
English name
17-Acetoxy-5a-androsta-2,16-diene
Molecular formula
C21H30O2
Molecular weight
314.46

Names & synonyms

50588-42-6(5alpha)-Androsta-2,16-dien-17-yl acetateDTXSID50677362EC 610-545-1RefChem:404218DTXCID90628111610-545-117-Acetoxy-5a-androsta-2,16-diene(5alpha)-Androsta-2,16-dien-17-ol 17-Acetate[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetateMFCD00271146(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
Show more names
Rocuronium impurity1268RocuroniuM interMediate BRocuronium Bromide Impurity 517-Acetoxy-5α-androsta-2,16-die17-Acetoxy-5α-androet-2,16-diene7-Acetoxy-5a-androsta-2,16-diene17-Acetoxy-5α-androsta-2,16-diene17-acetoxy-5alpha-androet-2,16-diene
17-Acetoxy-5alpha-androsta-2,16-diene(5a)-Androsta-2,16-dien-17-ol 17-acetate17-Acetoxy-5 -androsta-2,16-diene17-Acetoxy-5|A-androsta-2,16-dieneRocuronium Impurity 12SCHEMBL20527966(3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetateACA58842

Database identifiers

CAS
50588-42-6
PubChem CID
46926496
DTXSID
DTXSID50677362
EC Number
610-545-1

Properties

Computed structural properties

XLogP
5.6
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
23

Physicochemical properties

Boiling point
413.2 · 413.2±45.0 °C(Predicted)
Density
1.07 · 1.07
vapor pressure
0.001 Pa · 0.001Pa at 25℃
storage temp.
2 · 2-8°C
solubility
Chloroform (Sparingly), Methanol (Slightly)
form
Powder

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: (5α)-Androsta-2,16-dien-17-yl acetate (EC: 610-545-1)
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS08,GHS07
Hazard statements
H341-H335-H315-H319-H361-H351
REACH Registrations
Active
Precautionary statements
P201-P202-P281-P308+P313-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P201-P202-P281-P308+P313-P405-P501-P201-P202-P281-P308+P313-P405-P501-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses17-Acetoxy-5a-androsta-2,16-diene is a reactant used in the preparation of Rocuronium (R639500) and its derivatives.

Suppliers50 total

上海策嵘生物科技有限公司[email protected]
重庆欣博曜生物科技有限公司19122915778 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北盛明安化工有限公司13928406992 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

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