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76-47-1 molecular structure
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2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 2-(diethylamino)acetate

ChemBase ID: 130439
Molecular Formular: C27H41NO6
Molecular Mass: 475.61754
Monoisotopic Mass: 475.29338804
SMILES and InChIs

SMILES:
[C@@H]12CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C[C@@]1(C)[C@H]2CC[C@]1(O)C(=O)COC(=O)CN(CC)CC
Canonical SMILES:
CCN(CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CC
InChI:
InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
InChIKey:
FWFVLWGEFDIZMJ-FOMYWIRZSA-N

Cite this record

CBID:130439 http://www.chembase.cn/molecule-130439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 2-(diethylamino)acetate
IUPAC Traditional name
hidrocortamato
Synonyms
Hydrocortamate Hydrochloride
Magnacore
Ulcort
Hydrocortamate
CAS Number
76-47-1
PubChem SID
162224718
PubChem CID
408334
84088
CHEBI ID
50851
Chemspider ID
361312
DrugBank ID
DB00769
Unique Ingredient Identifier
Y3N00BK5WK
Wikipedia Title
Hydrocortamate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.607479  H Acceptors
H Donor LogD (pH = 5.5) 1.3416194 
LogD (pH = 7.4) 2.2769167  Log P 2.3214061 
Molar Refractivity 129.4777 cm3 Polarizability 51.001488 Å3
Polar Surface Area 104.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Topical expand Show data source
Excretion
Hepatic expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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