CID 11876068

HCID 11876068CAS 50588-22-2

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Basic information

Standard SMILES: CC(=O)O[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: AEFVYXKODUCZPV-YMXFGFFISA-N
Molecular formula: C21H30O4
Average molar mass: 346.5 g/mol
Monoisotopic mass: 346.21440944

Names & identifiers

Preferred name: CID 11876068
IUPAC: [(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
English name: 2a,3a,16a,17a-Diepoxy-17b-acetoxy-5a-androstane
Molecular formula: C21H30O4
Molecular weight: 346.46

Names & synonyms

50588-22-22a,3a,16a,17a-Diepoxy-17b-acetoxy-5a-androstane[(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-Dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetateAndrostan-17-ol, 2,3:16,17-diepoxy-, 17-acetate, (2alpha,3alpha,5alpha,16alpha,17beta)-2a,3a:16a,17a-Diepoxy-17b-acetoxy-5a-androstane2alpha,3alpha:16alpha,17alpha-Bisepoxy-5alpha-androstan-17beta-ol acetate; 2alpha,3alpha:16alpha,17alpha-Diepoxy-17-acetoxy-5alpha-androstaneRocuronium Impurity 10Rocuronium Bromide Impurity 33SCHEMBL3834054DTXSID901160278AKOS0158962102|A,3|A,16|A,17|A-Diepoxy-17|A-acetoxy-5|A-androstane

Show more names

2α,3α(2α,3α,5α,16α,17β)-Fasudil Impurity 65(5S,8R,9S,10S,13S,14S)-10,13Rocuronium Bromide Impurity 3Rocuronium Bromide lmpurity 12A,3A,16A,17A-DIEPOXY-17B-ACET16,17-diepoxy-, acetate, Androstan-17-olAndrostan-17-ol, 2,3,16,17-diepoxy-acetate

2alpha,3alpha,5alpha,16alpha-2,3:16,17-Diepoxyandrostan-17beta-yl acetateAndrostan-17-ol, 2,3:16,17-diepoxy-, 17-acetate, (2|A,3|A,5|A,16|A,17|A)-(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.0,.0,.0,.0,nonadecan-16-yl acetateAndrostan-17-ol, 2,3:16,17-diepoxy-, 17-acetate, (2I+/-,3I+/-,5I+/-,16I+/-,17I(2))-

Database identifiers

CAS: 50588-22-2
PubChem CID: 11876068
DTXSID: DTXSID901160278
EC Number: 610-544-6

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 51.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 25
Formal charge: 0
Complexity: 648

Physicochemical properties

Boiling point: 428.8 · 428.8±45.0 °C(Predicted)
Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly, Heated)
form: Solid
color: White to Off-White

Chemistry & industry

Applications

UsesAn intermediate in the preparation of Dacuronium Bromide (D102700), a metabolite of neuromuscular blocking agent Pancuronium (P178500).

Suppliers50 total

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

重庆欣博曜生物科技有限公司19122915778 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

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