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882976-95-6 molecular structure
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(1S,2R,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

ChemBase ID: 126714
Molecular Formular: C30H36N2O3
Molecular Mass: 472.61844
Monoisotopic Mass: 472.27259302
SMILES and InChIs

SMILES:
C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@@]54CC[C@@]3([C@@H]1CC[C@@H]2c1ccc2ccncc2c1)O5)N(C)C)O)O
Canonical SMILES:
CN([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2([C@H]4CC[C@@H]2c2ccc4c(c2)cncc4)C)C=C3[C@H]([C@@H]1O)O)C
InChI:
InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
InChIKey:
KSGZCKSNTAJOJS-DZBMUNJRSA-N

Cite this record

CBID:126714 http://www.chembase.cn/molecule-126714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
IUPAC Traditional name
cortistatins
Synonyms
Cortistatine A
Cortistatins
CAS Number
882976-95-6
PubChem SID
162221042
PubChem CID
11561907
CHEBI ID
67171
Chemspider ID
9736681
Wikipedia Title
Cortistatins

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.203534  H Acceptors
H Donor LogD (pH = 5.5) -0.8723402 
LogD (pH = 7.4) 0.94372016  Log P 2.5236685 
Molar Refractivity 137.5998 cm3 Polarizability 54.885906 Å3
Polar Surface Area 65.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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