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472-30-0 molecular structure
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(2Z,6S)-6-[(1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]-2-methylhept-2-enoic acid

ChemBase ID: 305487
Molecular Formular: C30H48O3
Molecular Mass: 456.70032
Monoisotopic Mass: 456.3603454
SMILES and InChIs

SMILES:
[C@H]12[C@]([C@@H]3C(=CC1)[C@@]1([C@](CC3)(C)[C@@H](CC1)[C@@H](C)CC/C=C(/C)\C(=O)O)C)(C)CC[C@@H](C2(C)C)O
Canonical SMILES:
C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C
InChI:
InChI=1S/C30H48O3/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/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22-,24-,25-,28+,29-,30+/m0/s1
InChIKey:
UILQHUKSFUOOLH-MCGHDPRASA-N

Cite this record

CBID:305487 http://www.chembase.cn/molecule-305487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z,6S)-6-[(1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]-2-methylhept-2-enoic acid
IUPAC Traditional name
(2Z,6S)-6-[(1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]-2-methylhept-2-enoic acid
Synonyms
3-Hydroxytirucalla-7,24-dien-26-oic acid
Masticadienolic acid
CAS Number
472-30-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01999
Data Source Data ID Price
BioBioPha
BBP01999 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8122935  H Acceptors
H Donor LogD (pH = 5.5) 6.1738615 
LogD (pH = 7.4) 4.4002166  Log P 6.942023 
Molar Refractivity 136.5285 cm3 Polarizability 53.725075 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

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PATENTS

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