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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
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ChemBase ID:
126714
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Molecular Formular:
C30H36N2O3
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Molecular Mass:
472.61844
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Monoisotopic Mass:
472.27259302
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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
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Cite this record
CBID:126714 http://www.chembase.cn/molecule-126714.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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Synonyms
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Cortistatine A
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Cortistatins
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CAS Number
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PubChem SID
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PubChem CID
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CHEBI ID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.203534
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.8723402
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LogD (pH = 7.4)
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0.94372016
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Log P
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2.5236685
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Molar Refractivity
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137.5998 cm3
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Polarizability
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54.885906 Å3
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Polar Surface Area
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65.82 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent