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2239-24-9 molecular structure
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(1S,6R,8S,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,19-diol

ChemBase ID: 304048
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)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@@H](C3(C)C)O)C)C)(C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C
InChI:
InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,25-,28-,29+,30-/m0/s1
InChIKey:
FMUNNDDBCLRMSL-PIGMOXAFSA-N

Cite this record

CBID:304048 http://www.chembase.cn/molecule-304048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,6R,8S,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,19-diol
IUPAC Traditional name
(1S,6R,8S,11R,12S,15S,16R,19S,21R)-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,19-diol
Synonyms
Pinusenediol. Cathaya D
Serratenediol
CAS Number
2239-24-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00103
Data Source Data ID Price
BioBioPha
BBP00103 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 6.316851  Molar Refractivity 133.5487 cm3
Polarizability 53.36447 Å3 Polar Surface Area 40.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 19.489433  H Acceptors
H Donor LogD (pH = 5.5) 6.316851 
LogD (pH = 7.4) 6.316851 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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