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127-29-7 molecular structure
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(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl 3,4-dimethoxybenzoate

ChemBase ID: 129161
Molecular Formular: C36H51NO12
Molecular Mass: 689.78964
Monoisotopic Mass: 689.34112608
SMILES and InChIs

SMILES:
O=C(O[C@H]1[C@]2(O)C[C@H]3[C@@]45C6N(CC)C[C@]([C@H]4[C@@H](OC)[C@H]6[C@@](OC(=O)C)(C[C@@H]2OC)[C@@H]13)(COC)[C@H](O)C[C@@H]5OC)c1ccc(OC)c(OC)c1
Canonical SMILES:
COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(c(c3)OC)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC
InChI:
InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1
InChIKey:
YVPYMQHYESYLIR-CERQHTHQSA-N

Cite this record

CBID:129161 http://www.chembase.cn/molecule-129161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl 3,4-dimethoxybenzoate
IUPAC Systematic name
1α,6α,14α(E),16β-20-Ethyl-1,6,16-trimethoxy-4-methoxymethyl-3,13-dihydroxyaconitane-8,14-diyl 8-acetate 14-(3,4-dimethoxybenzoate)
IUPAC Traditional name
pseudaconitine
Synonyms
Nepaline
Acraconitine
Feraconitine
Pseudoaconitine
Nepal aconitine
Veratroylaconine
Pseudaconitine
CAS Number
127-29-7
PubChem SID
162223458
PubChem CID
3035296
441752
CHEMBL
509646
Chemspider ID
390354
Wikipedia Title
Pseudaconitine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.8533125  H Acceptors 11 
H Donor LogD (pH = 5.5) -3.6329405 
LogD (pH = 7.4) -2.7669446  Log P -0.16826823 
Molar Refractivity 173.634 cm3 Polarizability 69.74846 Å3
Polar Surface Area 151.68 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
202°C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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