Home > Compound List > Compound details
68399-58-6 molecular structure
click picture or here to close

4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-4-(4,4-dimethylpiperazin-4-ium-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1,1-dimethylpiperazin-1-ium

ChemBase ID: 1170
Molecular Formular: C35H62N4O4++
Molecular Mass: 602.89118
Monoisotopic Mass: 602.47710648
SMILES and InChIs

SMILES:
O([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@H](OC(=O)C)[C@@H](N3CC[N+](CC3)(C)C)C4)C)CC2)C[C@@H]1N1CC[N+](CC1)(C)C)C)C(=O)C
Canonical SMILES:
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CC[N+](CC1)(C)C)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)N1CC[N+](CC1)(C)C)C
InChI:
InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey:
OWWLUIWOFHMHOQ-XGHATYIMSA-N

Cite this record

CBID:1170 http://www.chembase.cn/molecule-1170.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-4-(4,4-dimethylpiperazin-4-ium-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1,1-dimethylpiperazin-1-ium
IUPAC Traditional name
4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-4-(4,4-dimethylpiperazin-4-ium-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1,1-dimethylpiperazin-1-ium
Brand Name
Raplon
Synonyms
Pipecurium
Pipecuronium bromide
Pipecuronium
CAS Number
68399-58-6
PubChem SID
46508493
160964633
PubChem CID
50192

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB01338 external link
PubChem 50192 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -5.5202355  LogD (pH = 7.4) -5.280272 
Log P -5.2767406  Molar Refractivity 193.0382 cm3
Polarizability 68.32886 Å3 Polar Surface Area 59.08 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Log P -1.41  LOG S -6.85 
Solubility (Water) 9.50e-05 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB01338 external link
Item Information
Drug Groups approved
Description Pipecuronium is a piperazinyl androstane derivative which is a non-depolarizing neuromuscular blocking agent.
Indication Used as a muscle relaxant during anesthesia and surgical procedures.
Pharmacology Pipecuronium is a nondepolarizing neuromuscular blocking agent. Neuromuscular blocking agents produce skeletal muscle paralysis by blocking neural transmission at the myoneural junction. The paralysis is selective initially and usually appears in the following muscles consecutively: levator muscles of eyelids, muscles of mastication, limb muscles, abdominal muscles, muscles of the glottis, and finally, the intercostal muscles and the diaphragm. Neuromuscular blocking agents have no clinically significant effect on consciousness or the pain threshold.
Affected Organisms
Humans and other mammals
Half Life Distribution Normal renal function: 6.22 (range, 1.34 to 10.66) minutes. Renal function impairment: 4.33 (range, 1.69 to 6.17) minutes. Elimination Normal renal function: 1.7 (range, 0.9 to 2.7) hours. The elimination half-life is not altered by hypothermia and bypass. Renal function impairment: 4 (range, 2 to 8.2) hours. [PharmGKB]
External Links
Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle