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24513-51-7 molecular structure
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(1S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one

ChemBase ID: 304849
Molecular Formular: C30H48O3
Molecular Mass: 456.70032
Monoisotopic Mass: 456.3603454
SMILES and InChIs

SMILES:
C1[C@H](C([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC(=O)[C@@H]3[C@@]([C@H]2CC1)(CC[C@H](C3(C)C)O)C)C)(C)C)O
Canonical SMILES:
O=C1C=C2C[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@H]2[C@@]2([C@@H]1C(C)(C)[C@@H](CC2)O)C)(C)CC[C@H](C4(C)C)O
InChI:
InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21-,22-,23+,24+,25-,28-,29+,30-/m0/s1
InChIKey:
VNOKAWVKCFUZGK-PLTMNBINSA-N

Cite this record

CBID:304849 http://www.chembase.cn/molecule-304849.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,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
IUPAC Traditional name
(1S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
Synonyms
3,21-Dihydroxy-14-serraten-16-one
CAS Number
24513-51-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01166
Data Source Data ID Price
BioBioPha
BBP01166 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.693614  H Acceptors
H Donor LogD (pH = 5.5) 5.753346 
LogD (pH = 7.4) 5.753346  Log P 5.753346 
Molar Refractivity 134.1927 cm3 Polarizability 53.41524 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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