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(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),9-dien-5-one
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ChemBase ID:
304591
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Molecular Formular:
C30H48O4
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Molecular Mass:
472.69972
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Monoisotopic Mass:
472.35526002
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SMILES and InChIs
SMILES:
C1C(=O)C([C@H]2[C@](C1)(C1=CC[C@]3([C@](C1=CC2)(CC[C@@H]3[C@H](C)CC[C@@H]([C@](CO)(C)O)O)C)C)C)(C)C
Canonical SMILES:
OC[C@]([C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)O)(O)C
InChI:
InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,28-,29+,30-/m1/s1
InChIKey:
KASALCUNLBTNAA-LIPCCPSCSA-N
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Cite this record
CBID:304591 http://www.chembase.cn/molecule-304591.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),9-dien-5-one
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IUPAC Traditional name
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(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),9-dien-5-one
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Synonyms
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24,25,26-Trihydroxylanosta-7,9(11)-dien-3-one
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Ganodermanontriol
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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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13.1896715
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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4.7209296
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LogD (pH = 7.4)
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4.720929
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Log P
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4.7209296
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Molar Refractivity
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138.7303 cm3
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Polarizability
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54.51666 Å3
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Polar Surface Area
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77.76 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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