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163060-07-9 molecular structure
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(1R,2R,5R,8R,9R,10R,13R,14R,17S,18R,19R)-18-(hydroxymethyl)-1,2,5,14,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol

ChemBase ID: 306215
Molecular Formular: C30H50O2
Molecular Mass: 442.7168
Monoisotopic Mass: 442.38108084
SMILES and InChIs

SMILES:
C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@@](CC2)(CC[C@H]1C(=C)C)C)C)C)C)(C)CO)O
Canonical SMILES:
OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C
InChI:
InChI=1S/C30H50O2/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30+/m0/s1
InChIKey:
RFCPTXGFYWKJJB-VKUYLFACSA-N

Cite this record

CBID:306215 http://www.chembase.cn/molecule-306215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5R,8R,9R,10R,13R,14R,17S,18R,19R)-18-(hydroxymethyl)-1,2,5,14,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol
IUPAC Traditional name
(1R,2R,5R,8R,9R,10R,13R,14R,17S,18R,19R)-18-(hydroxymethyl)-1,2,5,14,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol
Synonyms
Lup-20(29)-ene-3β,23-diol
CAS Number
163060-07-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02992
Data Source Data ID Price
BioBioPha
BBP02992 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 6.1672754  Log P 6.1672754 
Molar Refractivity 132.683 cm3 Polarizability 53.36447 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa 14.485962 
H Acceptors H Donor
LogD (pH = 5.5) 6.1672754 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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