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303-01-5 molecular structure
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(1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

ChemBase ID: 127751
Molecular Formular: C21H32O3
Molecular Mass: 332.47698
Monoisotopic Mass: 332.23514488
SMILES and InChIs

SMILES:
O=C1C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CO)CC[C@@H]34)[C@@]2(C)CC1
Canonical SMILES:
OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2
InChI:
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1
InChIKey:
USPYDUPOCUYHQL-VEVMSBRDSA-N

Cite this record

CBID:127751 http://www.chembase.cn/molecule-127751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
IUPAC Traditional name
hydroxydione
Synonyms
Hydroxydione
CAS Number
303-01-5
PubChem SID
162222069
PubChem CID
257630
Chemspider ID
226020
Wikipedia Title
Hydroxydione

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.864726  H Acceptors
H Donor LogD (pH = 5.5) 3.3771906 
LogD (pH = 7.4) 3.3771906  Log P 3.3771906 
Molar Refractivity 93.5808 cm3 Polarizability 37.255684 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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