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23179-78-4 molecular structure
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(1R,4S,5R,8S,10S,12R,13S,14R,17S,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one

ChemBase ID: 306255
Molecular Formular: C22H29NO3
Molecular Mass: 355.47056
Monoisotopic Mass: 355.21474379
SMILES and InChIs

SMILES:
C1C[C@@]2([C@@H]3[C@@]45[C@@H]1O[C@H]2N([C@@H]5C(C3)[C@@]12[C@H]4CC(=O)[C@H](C(=C)[C@H]1O)C2)CC)C
Canonical SMILES:
CCN1[C@@H]2C3C[C@H]4[C@@]2([C@@H]2O[C@@H]1[C@]4(C)CC2)[C@H]1[C@@]23C[C@@H](C(=C)[C@H]2O)C(=O)C1
InChI:
InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11?,12?,14-,15-,16+,17-,18-,19+,20-,21+,22+/m1/s1
InChIKey:
YSSPOBAEOOLGAT-OCYIZOJISA-N

Cite this record

CBID:306255 http://www.chembase.cn/molecule-306255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4S,5R,8S,10S,12R,13S,14R,17S,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
IUPAC Traditional name
(1R,4S,5R,8S,10S,12R,13S,14R,17S,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
Synonyms
Songoramine
CAS Number
23179-78-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03047
Data Source Data ID Price
BioBioPha
BBP03047 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.679533  H Acceptors
H Donor LogD (pH = 5.5) 1.3234897 
LogD (pH = 7.4) 1.7059829  Log P 1.7138802 
Molar Refractivity 96.2832 cm3 Polarizability 38.82062 Å3
Polar Surface Area 49.77 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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