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22149-65-1 molecular structure
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(1R,2R,5S,6S,9S,10R,13R,14R,17S,19R)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol

ChemBase ID: 306002
Molecular Formular: C30H52O2
Molecular Mass: 444.73268
Monoisotopic Mass: 444.3967309
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@]1([C@@H](CC2)[C@H](CC1)C(C)(C)O)C)C)C)C)(C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)C
InChI:
InChI=1S/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
InChIKey:
FNUXMEOWJVTJJE-DTXRQUTOSA-N

Cite this record

CBID:306002 http://www.chembase.cn/molecule-306002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5S,6S,9S,10R,13R,14R,17S,19R)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol
IUPAC Traditional name
(1R,2R,5S,6S,9S,10R,13R,14R,17S,19R)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol
Synonyms
3β-Hydroxydiplopterol
Hopane-3β,22-diol
CAS Number
22149-65-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02683
Data Source Data ID Price
BioBioPha
BBP02683 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.477491  H Acceptors
H Donor LogD (pH = 5.5) 6.402531 
LogD (pH = 7.4) 6.402531  Log P 6.402531 
Molar Refractivity 132.8899 cm3 Polarizability 53.601482 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

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