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85269-23-4 molecular structure
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(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyl-decahydronaphthalen-1-one

ChemBase ID: 126136
Molecular Formular: C21H36O5
Molecular Mass: 368.50754
Monoisotopic Mass: 368.25627425
SMILES and InChIs

SMILES:
O=C(CCO)[C@]1([C@H]([C@](O)(C(=O)[C@@H]2[C@@H]1[C@@H](C[C@@](O)(C2)C)C)C)[C@H](C)CC)C
Canonical SMILES:
OCCC(=O)[C@]1(C)[C@H]2[C@H](C)C[C@@](C[C@@H]2C(=O)[C@@]([C@@H]1[C@@H](CC)C)(C)O)(C)O
InChI:
InChI=1S/C21H36O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h12-14,16-17,22,25-26H,7-11H2,1-6H3/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1
InChIKey:
PUZNAAVWFXQUDM-HBKHSIGZSA-N

Cite this record

CBID:126136 http://www.chembase.cn/molecule-126136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyl-decahydronaphthalen-1-one
IUPAC Traditional name
betaenone B
Synonyms
Betaenone B
CAS Number
85269-23-4
PubChem SID
162220477
PubChem CID
158750
Chemspider ID
139645
Wikipedia Title
Betaenone_B

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.996265  H Acceptors
H Donor LogD (pH = 5.5) 2.5554667 
LogD (pH = 7.4) 2.5554655  Log P 2.5554667 
Molar Refractivity 100.7479 cm3 Polarizability 39.970795 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
103.5-108 °C (218.3-226.4°F) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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