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(1S,13R,16S,17R)-4-(cyclopropylmethyl)-16-ethyl-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-one
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ChemBase ID:
126685
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Molecular Formular:
C23H29NO3
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Molecular Mass:
367.48126
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Monoisotopic Mass:
367.21474379
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SMILES and InChIs
SMILES:
O=C1[C@@H]2Oc3c4c(ccc3OC)CC3N(CC[C@@]24[C@H]3[C@@H](CC)C1)CC1CC1
Canonical SMILES:
CC[C@H]1CC(=O)[C@H]2[C@]34[C@@H]1C(Cc1c4c(O2)c(cc1)OC)N(CC3)CC1CC1
InChI:
InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1
InChIKey:
JMPUQJQXECRLKY-MNABOLNXSA-N
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Cite this record
CBID:126685 http://www.chembase.cn/molecule-126685.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,13R,16S,17R)-4-(cyclopropylmethyl)-16-ethyl-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-one
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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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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18.448914
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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0.07507404
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LogD (pH = 7.4)
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1.3203384
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Log P
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3.472469
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Molar Refractivity
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103.8363 cm3
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Polarizability
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40.860126 Å3
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Polar Surface Area
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38.77 Å2
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Rotatable Bonds
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4
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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