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142741-24-0 molecular structure
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16,27-dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3(21),4,16,19,27,30,32,34-octaene-16,27-dicarboxylate

ChemBase ID: 304907
Molecular Formular: C44H50N4O10
Molecular Mass: 794.8886
Monoisotopic Mass: 794.35269382
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1)[C@@]13C(=C(C[C@]4([C@@H]1N([C@H]1[C@@H]([C@H]4O)Oc4c1cc1c(c4)NC4=C(C[C@]5([C@H]6[C@@]14CCN6C[C@@H]1[C@H]5O1)CC)C(=O)OC)CC3)CC)C(=O)OC)N2)OC)OC)O
Canonical SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H](O)[C@H]1Oc5c([C@H]1N2CC4)cc1c(c5)NC2=C(C[C@]4([C@H]5[C@@]12CCN5C[C@@H]1[C@H]4O1)CC)C(=O)OC)cc(c(c3OC)OC)O
InChI:
InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1
InChIKey:
QZRIMAMDGWAHPQ-ATPAGDLWSA-N

Cite this record

CBID:304907 http://www.chembase.cn/molecule-304907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16,27-dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3(21),4,16,19,27,30,32,34-octaene-16,27-dicarboxylate
IUPAC Traditional name
16,27-dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3(21),4,16,19,27,30,32,34-octaene-16,27-dicarboxylate
Synonyms
Polyervine
Conophylline
CAS Number
142741-24-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01250
Data Source Data ID Price
BioBioPha
BBP01250 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.883877  H Acceptors 12 
H Donor LogD (pH = 5.5) -2.5473444 
LogD (pH = 7.4) 0.83869743  Log P 2.3145597 
Molar Refractivity 213.5323 cm3 Polarizability 81.958534 Å3
Polar Surface Area 163.82 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
96.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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