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(1S,2R,10S,11S,14R,15S,17S)-14-{2-[(2,2-dimethylpropanoyl)sulfanyl]acetyl}-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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ChemBase ID:
178678
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Molecular Formular:
C26H38O5S
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Molecular Mass:
462.64192
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Monoisotopic Mass:
462.24399532
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SMILES and InChIs
SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)CSC(=O)C(C)(C)C)O)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSC(=O)C(C)(C)C)C)C
InChI:
InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1
InChIKey:
BISFDZNIUZIKJD-XDANTLIUSA-N
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Cite this record
CBID:178678 http://www.chembase.cn/molecule-178678.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,10S,11S,14R,15S,17S)-14-{2-[(2,2-dimethylpropanoyl)sulfanyl]acetyl}-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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IUPAC Traditional name
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Synonyms
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Tixocortol Pivalate
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Tixocortol 21-Pivalate
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(11β)-21-[(2,2-Dimethyl-1-oxopropyl)thio]-11,17-dihydroxypregn-4-ene-3,20-dione
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JO 1016
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Pivalone
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Rectovalone
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Tiovalon
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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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12.657642
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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3.9591238
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LogD (pH = 7.4)
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3.9591215
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Log P
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3.9591238
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Molar Refractivity
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126.6972 cm3
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Polarizability
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50.033115 Å3
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Polar Surface Area
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91.67 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
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent