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207226-38-8 molecular structure
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4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one hydrate

ChemBase ID: 140168
Molecular Formular: C23H36O6
Molecular Mass: 408.52834
Monoisotopic Mass: 408.25118887
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2C[C@H]([C@]2([C@@]1(CC[C@@H]2C1=CC(=O)OC1)O)C)O)O.O
Canonical SMILES:
O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C.O
InChI:
InChI=1S/C23H34O5.H2O/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13;/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3;1H2/t14-,15+,16-,17-,18+,19-,21+,22+,23+;/m1./s1
InChIKey:
GOBOTBUNHUSDHV-FVWXFDTCSA-N

Cite this record

CBID:140168 http://www.chembase.cn/molecule-140168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one hydrate
IUPAC Traditional name
digoxigenin hydrate
Synonyms
Digoxigenin hydrate
地谷新配基 水合物
CAS Number
207226-38-8
EC Number
216-806-2
MDL Number
MFCD15142037
PubChem SID
162234412
PubChem CID
16219290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D103802 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1511164  H Acceptors
H Donor LogD (pH = 5.5) 1.8269637 
LogD (pH = 7.4) 1.3943652  Log P 1.8365436 
Molar Refractivity 105.1561 cm3 Polarizability 41.84968 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205-210 °C(lit.) expand Show data source
Optical Rotation
[α]23/D +21.9°, c = 2 in methanol expand Show data source
RTECS
FH5390000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
26/27/28 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C23H34O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D103802 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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