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107783-45-9 molecular structure
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(2Z,6R)-2-methyl-6-[(2S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-14-yl]hept-2-enoic acid

ChemBase ID: 304143
Molecular Formular: C30H46O3
Molecular Mass: 454.68444
Monoisotopic Mass: 454.34469533
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@](C1)(C1=CC[C@]3([C@@]([C@@H]1CC2)(C)CC[C@@H]3[C@H](C)CC/C=C(/C)\C(=O)O)C)C)(C)C
Canonical SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(\C(=O)O)/C
InChI:
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,14,19,21,23-24H,8-9,11-13,15-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,23-,24+,28-,29-,30+/m1/s1
InChIKey:
HGNBFRRLBCNAAD-QEYHSZEBSA-N

Cite this record

CBID:304143 http://www.chembase.cn/molecule-304143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z,6R)-2-methyl-6-[(2S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-14-yl]hept-2-enoic acid
IUPAC Traditional name
(2Z,6R)-2-methyl-6-[(2S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-14-yl]hept-2-enoic acid
Synonyms
Coccinic acid
CAS Number
107783-45-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00229
Data Source Data ID Price
BioBioPha
BBP00229 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8122926  H Acceptors
H Donor LogD (pH = 5.5) 6.737389 
LogD (pH = 7.4) 4.963744  Log P 7.505551 
Molar Refractivity 135.7062 cm3 Polarizability 53.17636 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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