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106518-63-2 molecular structure
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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

ChemBase ID: 304591
Molecular Formular: C30H48O4
Molecular Mass: 472.69972
Monoisotopic Mass: 472.35526002
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

Cite this record

CBID:304591 http://www.chembase.cn/molecule-304591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
24,25,26-Trihydroxylanosta-7,9(11)-dien-3-one
Ganodermanontriol
CAS Number
106518-63-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00808
Data Source Data ID Price
BioBioPha
BBP00808 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.1896715  H Acceptors
H Donor LogD (pH = 5.5) 4.7209296 
LogD (pH = 7.4) 4.720929  Log P 4.7209296 
Molar Refractivity 138.7303 cm3 Polarizability 54.51666 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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