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201534-09-0 molecular structure
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(2S,4S,4aR,6aS,6bR,8aR,10R,12aR,12bR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

ChemBase ID: 305522
Molecular Formular: C30H48O4
Molecular Mass: 472.69972
Monoisotopic Mass: 472.35526002
SMILES and InChIs

SMILES:
C1[C@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C)[C@H](C[C@@](C1)(C)C(=O)O)O)C)C)C)(C)C)O
Canonical SMILES:
O[C@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C(=O)O
InChI:
InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1
InChIKey:
JTBGJQZJEYVBJZ-SXKKXCELSA-N

Cite this record

CBID:305522 http://www.chembase.cn/molecule-305522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,4aR,6aS,6bR,8aR,10R,12aR,12bR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
IUPAC Traditional name
(2S,4S,4aR,6aS,6bR,8aR,10R,12aR,12bR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid
Synonyms
Triptocallic acid D
CAS Number
201534-09-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02046
Data Source Data ID Price
BioBioPha
BBP02046 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5133758  H Acceptors
H Donor LogD (pH = 5.5) 4.3360133 
LogD (pH = 7.4) 2.565887  Log P 5.3640223 
Molar Refractivity 135.14 cm3 Polarizability 53.8447 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

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PATENTS

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