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469-38-5 molecular structure
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(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol

ChemBase ID: 126791
Molecular Formular: C30H50O
Molecular Mass: 426.7174
Monoisotopic Mass: 426.38616622
SMILES and InChIs

SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C)[C@]1(C)CC[C@@]13C[C@]41C(=CCC(C)(C)[C@@H]4CC[C@@H]23)O
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C(=CCC2(C)C)O)C)C)C
InChI:
InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-16-28(7)24-12-11-23-26(4,5)15-14-25(31)30(23)19-29(24,30)18-17-27(22,28)6/h14,20-24,31H,8-13,15-19H2,1-7H3/t21-,22-,23+,24+,27-,28+,29+,30-/m1/s1
InChIKey:
UYPYBUZTJLFCHS-DGUMGERNSA-N

Cite this record

CBID:126791 http://www.chembase.cn/molecule-126791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol
IUPAC Traditional name
cycloartenol
Synonyms
9beta,19-cyclo-24-lanosten-3beta-ol
(3beta)-9,19-Cyclolanost-24-en-3-ol
Cycloartenol
CAS Number
469-38-5
PubChem SID
162221119
PubChem CID
92110
20112196
Chemspider ID
16788581
Wikipedia Title
Cycloartenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.955492  H Acceptors
H Donor LogD (pH = 5.5) 8.151269 
LogD (pH = 7.4) 8.150078  Log P 8.151284 
Molar Refractivity 132.6766 cm3 Polarizability 52.777435 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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