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436-05-5 molecular structure
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(1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene-9,21-diol

ChemBase ID: 131175
Molecular Formular: C36H38N2O6
Molecular Mass: 594.69672
Monoisotopic Mass: 594.27298695
SMILES and InChIs

SMILES:
CN1CCc2cc(c3cc2[C@H]1Cc1ccc(cc1)Oc1c2c(cc(c1O)OC)CCN([C@H]2Cc1ccc(c(c1)O3)O)C)OC
Canonical SMILES:
COc1cc2CCN([C@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C
InChI:
InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28?/m1/s1
InChIKey:
NGZXDRGWBULKFA-QXPUDEPPSA-N

Cite this record

CBID:131175 http://www.chembase.cn/molecule-131175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene-9,21-diol
IUPAC Traditional name
(1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene-9,21-diol
Synonyms
Curine
(-)-Bebeerine
CAS Number
436-05-5
EC Number
207-109-4
MDL Number
MFCD00083250
PubChem SID
24891506
162225453
PubChem CID
253793

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B0152 external link Add to cart Please log in.
Data Source Data ID
PubChem 253793 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.745741  H Acceptors
H Donor LogD (pH = 5.5) 1.4557322 
LogD (pH = 7.4) 4.8212194  Log P 5.4493103 
Molar Refractivity 171.15 cm3 Polarizability 65.783714 Å3
Polar Surface Area 83.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1544 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
26/27/28 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P302 + P350-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1544 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~95% (TLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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