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methyl (1S,2S,7S,10R,11S,14S,15S)-5,14-dihydroxy-14-(2H3)methyl-2,15-dimethyl(13,13-2H2)tetracyclo[8.7.0.02,7.011,15]heptadec-4-ene-4-carboxylate
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ChemBase ID:
163761
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Molecular Formular:
C22H34O4
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Molecular Mass:
362.50296
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Monoisotopic Mass:
362.24570957
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SMILES and InChIs
SMILES:
C1(=C(C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C)C)C)O)C(=O)OC
Canonical SMILES:
COC(=O)C1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@]3(C)O)C
InChI:
InChI=1S/C22H34O4/c1-20-12-15(19(24)26-4)18(23)11-13(20)5-6-14-16(20)7-9-21(2)17(14)8-10-22(21,3)25/h13-14,16-17,23,25H,5-12H2,1-4H3/t13-,14+,16-,17-,20-,21-,22-/m0/s1
InChIKey:
QUTQPYZOFLCEEF-LZFPDHJISA-N
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Cite this record
CBID:163761 http://www.chembase.cn/molecule-163761.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1S,2S,7S,10R,11S,14S,15S)-5,14-dihydroxy-14-(2H3)methyl-2,15-dimethyl(13,13-2H2)tetracyclo[8.7.0.02,7.011,15]heptadec-4-ene-4-carboxylate
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IUPAC Traditional name
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methyl (1S,2S,7S,10R,11S,14S,15S)-5,14-dihydroxy-14-(2H3)methyl-2,15-dimethyl(13,13-2H2)tetracyclo[8.7.0.02,7.011,15]heptadec-4-ene-4-carboxylate
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Synonyms
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(5α,17β)-3,17-Dihydroxy-17-(methyl-d3)-androst-2-ene-16,16-d2-2-carboxylic Acid Methyl Ester-d5
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2-Carboxy 3-Hydroxy Madol Methyl Ester-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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7.8989935
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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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3.494928
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LogD (pH = 7.4)
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3.3771248
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Log P
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3.4966574
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Molar Refractivity
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101.5311 cm3
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Polarizability
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40.0986 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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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent