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(3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylheptane-2,3-diol
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ChemBase ID:
304861
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Molecular Formular:
C30H52O3
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Molecular Mass:
460.73208
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Monoisotopic Mass:
460.39164552
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SMILES and InChIs
SMILES:
C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC[C@@H](C(C)(C)O)O)C)C)C3)(C)C)O
Canonical SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O
InChI:
InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,27-,28+,29-,30+/m1/s1
InChIKey:
BKRIPHYESIGPJC-FACDIJBUSA-N
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Cite this record
CBID:304861 http://www.chembase.cn/molecule-304861.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylheptane-2,3-diol
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IUPAC Traditional name
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(3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylheptane-2,3-diol
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Synonyms
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24RS-Cycloartane-3β,24,25-triol
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Cycloartane-3β,24,25-triol
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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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13.849643
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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5.407223
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LogD (pH = 7.4)
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5.407223
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Log P
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5.4072237
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Molar Refractivity
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134.3808 cm3
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Polarizability
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54.202724 Å3
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Polar Surface Area
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60.69 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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false
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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98.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent