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150821-16-2 molecular structure
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(4aS,6aS,6bR,8aR,9S,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

ChemBase ID: 304412
Molecular Formular: C30H48O5
Molecular Mass: 488.69912
Monoisotopic Mass: 488.35017464
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CCC(C1)(C)C)C)C)C)(CO)C)O)O
Canonical SMILES:
OC[C@@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C
InChI:
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23+,26-,27+,28+,29+,30-/m0/s1
InChIKey:
RWNHLTKFBKYDOJ-ZDNZHVAWSA-N

Cite this record

CBID:304412 http://www.chembase.cn/molecule-304412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,6aS,6bR,8aR,9S,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
IUPAC Traditional name
(4aS,6aS,6bR,8aR,9S,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms
2α,3α,24-Trihydroxyolean-12-en-28-oic acid
CAS Number
150821-16-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00588
Data Source Data ID Price
BioBioPha
BBP00588 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7442594  H Acceptors
H Donor LogD (pH = 5.5) 3.4139285 
LogD (pH = 7.4) 1.636974  Log P 4.2391586 
Molar Refractivity 136.7607 cm3 Polarizability 54.46818 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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