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134476-74-7 molecular structure
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3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

ChemBase ID: 304251
Molecular Formular: C30H48O3
Molecular Mass: 456.70032
Monoisotopic Mass: 456.3603454
SMILES and InChIs

SMILES:
C(C[C@]1([C@H](C(=C)C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(CC[C@@H]1[C@]1(O[C@@H](CC1)C(=C)C)C)C)C)C)C(=O)O
Canonical SMILES:
OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@H](O1)C(=C)C)C)C(=C)C
InChI:
InChI=1S/C30H48O3/c1-19(2)21-11-17-29(7)25(27(21,5)15-14-26(31)32)10-9-22-23(12-16-28(22,29)6)30(8)18-13-24(33-30)20(3)4/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)/t21-,22+,23-,24-,25+,27-,28+,29+,30-/m0/s1
InChIKey:
ROONGBAFVTVDKQ-RQKFYXNXSA-N

Cite this record

CBID:304251 http://www.chembase.cn/molecule-304251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
IUPAC Traditional name
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Synonyms
Richenoic acid
CAS Number
134476-74-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00377
Data Source Data ID Price
BioBioPha
BBP00377 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.966704  H Acceptors
H Donor LogD (pH = 5.5) 6.35628 
LogD (pH = 7.4) 4.5992837  Log P 7.0006995 
Molar Refractivity 134.4318 cm3 Polarizability 53.798977 Å3
Polar Surface Area 46.53 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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