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717901-03-6 molecular structure
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(1S,4S,5S,6R,9S,10S,13R)-6-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

ChemBase ID: 306253
Molecular Formular: C20H30O3
Molecular Mass: 318.4504
Monoisotopic Mass: 318.21949482
SMILES and InChIs

SMILES:
C1[C@H]([C@]([C@@H]2[C@@](C1)([C@H]1[C@@]3(CC2)C[C@H](CC1)C(=C3)C)C)(C(=O)O)C)O
Canonical SMILES:
CC1=C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(C(=O)O)[C@@H](CC1)O)C
InChI:
InChI=1S/C20H30O3/c1-12-10-20-9-6-14-18(2,15(20)5-4-13(12)11-20)8-7-16(21)19(14,3)17(22)23/h10,13-16,21H,4-9,11H2,1-3H3,(H,22,23)/t13-,14+,15+,16-,18-,19+,20-/m1/s1
InChIKey:
FOGNCTDMGISOGO-AZFOIECZSA-N

Cite this record

CBID:306253 http://www.chembase.cn/molecule-306253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S,5S,6R,9S,10S,13R)-6-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
IUPAC Traditional name
(1S,4S,5S,6R,9S,10S,13R)-6-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
Synonyms
Verbenacine
CAS Number
717901-03-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03043
Data Source Data ID Price
BioBioPha
BBP03043 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.667857  H Acceptors
H Donor LogD (pH = 5.5) 2.6281817 
LogD (pH = 7.4) 0.8503983  Log P 3.5190861 
Molar Refractivity 89.9516 cm3 Polarizability 35.538048 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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