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51804-69-4 molecular structure
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(1R,8S,10S,11S,12S,13S)-13-hydroxy-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one

ChemBase ID: 305007
Molecular Formular: C21H27NO7
Molecular Mass: 405.44158
Monoisotopic Mass: 405.17875221
SMILES and InChIs

SMILES:
c1(c(c2c(cc1)[C@@H]1C[C@]34[C@]2(C[C@@H]([C@@H]([C@]3(O1)OC)OC)O)CC(=O)N4C)OC)OC
Canonical SMILES:
CO[C@H]1[C@@H](O)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3c(OC)c(cc1)OC)N(C)C(=O)C2
InChI:
InChI=1S/C21H27NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,12,14,18,23H,8-10H2,1-5H3/t12-,14-,18-,19+,20-,21+/m0/s1
InChIKey:
OUWUCZBFYDREBB-WYCRWZGLSA-N

Cite this record

CBID:305007 http://www.chembase.cn/molecule-305007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,8S,10S,11S,12S,13S)-13-hydroxy-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
IUPAC Traditional name
(1R,8S,10S,11S,12S,13S)-13-hydroxy-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
Synonyms
Dihydrooxoepistephamiersine
CAS Number
51804-69-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01376
Data Source Data ID Price
BioBioPha
BBP01376 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.990526  H Acceptors
H Donor LogD (pH = 5.5) 0.26362416 
LogD (pH = 7.4) 0.2636245  Log P 0.2636246 
Molar Refractivity 101.6035 cm3 Polarizability 40.390804 Å3
Polar Surface Area 86.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
97.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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