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148717-58-2 molecular structure
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(1'R,4R,5S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-5-hydroxy-3,5-dihydro-2',4',6',12'-tetraazaspiro[imidazole-4,17'-pentacyclo[10.6.0.01,5.06,10.014,18]octadecane]-2',7',9'-trien-11'-one

ChemBase ID: 128797
Molecular Formular: C17H22ClN9O2
Molecular Mass: 419.86868
Monoisotopic Mass: 419.15849867
SMILES and InChIs

SMILES:
Cl[C@@H]1[C@@]2(NC(=N[C@H]2O)N)[C@H]2[C@]34N=C(N[C@H]3n3c(C(=O)N4C[C@@H]2[C@H]1CN)ccc3)N
Canonical SMILES:
NC[C@@H]1[C@H]2CN3[C@@]4([C@@H]2[C@@]2([C@H]1Cl)NC(=N[C@H]2O)N)N=C(N[C@H]4n1c(C3=O)ccc1)N
InChI:
InChI=1S/C17H22ClN9O2/c18-10-6(4-19)7-5-27-11(28)8-2-1-3-26(8)12-17(27,25-14(20)22-12)9(7)16(10)13(29)23-15(21)24-16/h1-3,6-7,9-10,12-13,29H,4-5,19H2,(H3,20,22,25)(H3,21,23,24)/t6-,7-,9+,10+,12+,13+,16+,17-/m1/s1
InChIKey:
VYOQBYCIIJYKJA-VORKOXQSSA-N

Cite this record

CBID:128797 http://www.chembase.cn/molecule-128797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,4R,5S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-5-hydroxy-3,5-dihydro-2',4',6',12'-tetraazaspiro[imidazole-4,17'-pentacyclo[10.6.0.01,5.06,10.014,18]octadecane]-2',7',9'-trien-11'-one
IUPAC Systematic name
2,2'-Diamino-11-(aminomethyl)-12-chloro-1,1',3a,5',10a,11,12,13a-octahydro-5'-hydroxy-spiro[8H-cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13(10H),4'-[4H]imidazol]-8-one
IUPAC Traditional name
(1'R,4R,5S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-5-hydroxy-3,5-dihydro-2',4',6',12'-tetraazaspiro[imidazole-4,17'-pentacyclo[10.6.0.01,5.06,10.014,18]octadecane]-2',7',9'-trien-11'-one
Synonyms
Palau'amine
CAS Number
148717-58-2
PubChem SID
162223101
PubChem CID
71308253
Wikipedia Title
Palau'amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.851503  H Acceptors
H Donor LogD (pH = 5.5) -9.057061 
LogD (pH = 7.4) -5.766992  Log P -1.6789693 
Molar Refractivity 102.0766 cm3 Polarizability 39.496147 Å3
Polar Surface Area 172.31 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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