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Molecule record

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C32H53N2O4

529.79 g/mol

Charge +

Loading structure

Molecular properties

Formula
C32H53N2O4
Molar mass
529.79 g·mol−1
Exact mass
529.4000 Da
Formal charge
+
7.5
PubChem CID
441290

Functional groups

Alcohol
Alkane / alkyl carbon
Alkene
Ester
Ether
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 1-(17-(acetoyl)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)pyrrolidinium
  • 143558-00-3
  • BIDD:GT0360
  • C07556
  • CHEBI:8884
  • CHEMBL1201244
  • DTXCID1028314
  • DTXSID6048339
Show all 24 synonyms
  • Epitope ID:174837
  • Esmerone
  • GTPL4003
  • NCGC00167433-01
  • RBr
  • ROCURONIUM [MI]
  • ROCURONIUM [WHO-DD]
  • RefChem:56463
  • Rocuronium
  • Rocuronium cation
  • Rocuronium ion
  • SCHEMBL29958
  • UNII-WRE554RFEZ
  • WRE554RFEZ
  • Zemuron
  • orb1708656

Structure identifiers

Canonical SMILES
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1
Isomeric SMILES
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
InChI
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
YXRDKMPIGHSVRX-OOJCLDBCSA-N
PubChem CID
441290

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record