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1449-09-8 molecular structure
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(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

ChemBase ID: 304715
Molecular Formular: C31H52O
Molecular Mass: 440.74398
Monoisotopic Mass: 440.40181628
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)CCC(=C)C(C)C)C)C)C3)(C)C)O
Canonical SMILES:
C=C(C(C)C)CC[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)C
InChI:
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1
InChIKey:
BDHQMRXFDYJGII-UEBIAWITSA-N

Cite this record

CBID:304715 http://www.chembase.cn/molecule-304715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
IUPAC Traditional name
24-methylenecycloartanol
Synonyms
24-Methylenecycloartan-3-ol
CAS Number
1449-09-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00972
Data Source Data ID Price
BioBioPha
BBP00972 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.489408  H Acceptors
H Donor LogD (pH = 5.5) 7.8926153 
LogD (pH = 7.4) 7.8926153  Log P 7.8926153 
Molar Refractivity 135.5093 cm3 Polarizability 54.623764 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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