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(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane-5,13-diol
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ChemBase ID:
105356
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Molecular Formular:
C20H34O4
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Molecular Mass:
338.48156
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Monoisotopic Mass:
338.24570957
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SMILES and InChIs
SMILES:
OC[C@@]1(O)CC[C@]23C[C@@H]1C[C@@H]2CC[C@H]1[C@](C)(CO)[C@H](O)CC[C@]31C
Canonical SMILES:
OC[C@@]1(O)CC[C@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O
InChI:
InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
InChIKey:
NOFOAYPPHIUXJR-APNQCZIXSA-N
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Cite this record
CBID:105356 http://www.chembase.cn/molecule-105356.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane-5,13-diol
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(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.633374
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H Acceptors
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4
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H Donor
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4
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LogD (pH = 5.5)
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1.0900846
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LogD (pH = 7.4)
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1.0900843
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Log P
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1.0900846
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Molar Refractivity
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92.3849 cm3
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Polarizability
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37.137657 Å3
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Polar Surface Area
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80.92 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
Wikipedia
MP Biomedicals -
02159883
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From Nigrospora sphaerica Purity: 98% Inhibits the early S-phase of the cell cycle. DNA polymerase α and Δ reversible inhibitor. |
MP Biomedicals -
02199128
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Purity:≥98% Reversible inhibitor of eukaryotic & viral DNA replication. Induces apoptosis in leukemia cell lines & HeLaS3 cells. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Levenson, V. and Hamlin, J.L., Nucleic Acids Res. , 21 : 3997, (1994).
- • O'Dwyer, P.J., et al., Cancer Res. , 54 : 724, (1994).
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PATENTS
PATENTS
PubChem Patent
Google Patent