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53851-13-1 molecular structure
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methyl (1'S,3S,4'aS,5'aS,10'aS)-6-methoxy-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate

ChemBase ID: 304291
Molecular Formular: C22H26N2O5
Molecular Mass: 398.45224
Monoisotopic Mass: 398.18417194
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@]1(C(=O)N2)CCN2[C@H]1C[C@H]1[C@@H](C2)[C@@H](OC=C1C(=O)OC)C)OC
Canonical SMILES:
COc1ccc2c(c1)NC(=O)[C@]12CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC
InChI:
InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19-,22-/m0/s1
InChIKey:
SRKHGHLMEDVZRX-IHGKUHQXSA-N

Cite this record

CBID:304291 http://www.chembase.cn/molecule-304291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1'S,3S,4'aS,5'aS,10'aS)-6-methoxy-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate
IUPAC Traditional name
methyl (1'S,3S,4'aS,5'aS,10'aS)-6-methoxy-1'-methyl-2-oxo-1',4'a,5',5'a,7',8',10',10'a-octahydro-1H-spiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate
Synonyms
Caboxine A
CAS Number
53851-13-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00434
Data Source Data ID Price
BioBioPha
BBP00434 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.862302  H Acceptors
H Donor LogD (pH = 5.5) -1.9438357 
LogD (pH = 7.4) -1.4908578  Log P 1.5472542 
Molar Refractivity 107.8556 cm3 Polarizability 41.518932 Å3
Polar Surface Area 77.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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