Home > Compound List > Compound details
126737-42-6 molecular structure
click picture or here to close

(1R,2S,4S,5S,9S,10S,13R)-2-(acetyloxy)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

ChemBase ID: 305999
Molecular Formular: C22H32O4
Molecular Mass: 360.48708
Monoisotopic Mass: 360.2300595
SMILES and InChIs

SMILES:
C1C[C@@]([C@@H]2[C@@](C1)([C@H]1[C@]3([C@H](C2)OC(=O)C)CC(=C)[C@@H](CC1)C3)C)(C(=O)O)C
Canonical SMILES:
CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@H](C4)CC3)(C)CCC[C@]2(C)C(=O)O
InChI:
InChI=1S/C22H32O4/c1-13-11-22-12-15(13)6-7-16(22)20(3)8-5-9-21(4,19(24)25)17(20)10-18(22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15?,16-,17-,18-,20-,21-,22-/m0/s1
InChIKey:
OTGKWSJHAGHYIW-FHCXHQDESA-N

Cite this record

CBID:305999 http://www.chembase.cn/molecule-305999.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,4S,5S,9S,10S,13R)-2-(acetyloxy)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
IUPAC Traditional name
(1R,2S,4S,5S,9S,10S,13R)-2-(acetyloxy)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Synonyms
Acetylsventenic acid
CAS Number
126737-42-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02680
Data Source Data ID Price
BioBioPha
BBP02680 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.575948  H Acceptors
H Donor LogD (pH = 5.5) 3.0462966 
LogD (pH = 7.4) 1.2715561  Log P 4.018145 
Molar Refractivity 98.0306 cm3 Polarizability 39.373833 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle