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1449-06-5 molecular structure
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(1S,6R,8R,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: 304735
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-DRRPMNBXSA-N

Cite this record

CBID:304735 http://www.chembase.cn/molecule-304735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,6R,8R,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,8R,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
21-Episerratenediol
CAS Number
1449-06-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00994
Data Source Data ID Price
BioBioPha
BBP00994 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.489433  H Acceptors
H Donor LogD (pH = 5.5) 6.316851 
LogD (pH = 7.4) 6.316851  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 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

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PATENTS

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