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methyl (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
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ChemBase ID:
173529
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Molecular Formular:
C25H42O4
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Molecular Mass:
406.59858
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Monoisotopic Mass:
406.30830982
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SMILES and InChIs
SMILES:
C1[C@H](C[C@@H]2[C@](C1)(C1C(CC2)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)OC)C)C)C)O
Canonical SMILES:
COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)CC1C2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI:
InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18?,19-,20+,21?,22+,24+,25-/m1/s1
InChIKey:
ZHUOOEGSSFNTNP-OFNXJUHNSA-N
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Cite this record
CBID:173529 http://www.chembase.cn/molecule-173529.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
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IUPAC Traditional name
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methyl (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
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Synonyms
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(3α,5β,12α)-3,12-Dihydroxy-cholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester
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Deoxycholic-d5 Acid Methyl Ester
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Methyl 7-Deoxycholate-d5
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Methyl Desoxycholate-d5
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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18.296396
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.9371529
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LogD (pH = 7.4)
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3.9371533
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Log P
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3.9371533
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Molar Refractivity
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113.9659 cm3
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Polarizability
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45.86178 Å3
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Polar Surface Area
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66.76 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Methanol
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Show
data source
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Storage Condition
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-20°C Freezer
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Show
data source
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MSDS Link
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent