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(1S,2R,7R,10S,11S,14S,15S)-N-[2-(4-methoxyphenyl)propan-2-yl]-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide
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ChemBase ID:
128021
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Molecular Formular:
C29H40N2O3
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Molecular Mass:
464.6395
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Monoisotopic Mass:
464.30389315
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SMILES and InChIs
SMILES:
O=C(NC(c1ccc(OC)cc1)(C)C)[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2CC1)CC[C@H]1NC(=O)C=C[C@]31C)C
Canonical SMILES:
COc1ccc(cc1)C(NC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2)(C)C
InChI:
InChI=1S/C29H40N2O3/c1-27(2,18-6-8-19(34-5)9-7-18)31-26(33)23-12-11-21-20-10-13-24-29(4,17-15-25(32)30-24)22(20)14-16-28(21,23)3/h6-9,15,17,20-24H,10-14,16H2,1-5H3,(H,30,32)(H,31,33)/t20-,21-,22-,23+,24+,28-,29+/m0/s1
InChIKey:
NAGKTIAFDQEFJI-DPMIIFTQSA-N
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Cite this record
CBID:128021 http://www.chembase.cn/molecule-128021.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,7R,10S,11S,14S,15S)-N-[2-(4-methoxyphenyl)propan-2-yl]-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide
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IUPAC Traditional name
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(1S,2R,7R,10S,11S,14S,15S)-N-[2-(4-methoxyphenyl)propan-2-yl]-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide
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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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Unique Ingredient Identifier
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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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14.187036
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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4.2832904
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LogD (pH = 7.4)
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4.283503
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Log P
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4.283506
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Molar Refractivity
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134.5232 cm3
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Polarizability
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52.617916 Å3
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Polar Surface Area
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67.43 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
Pharmacology Properties
Bioassay(PubChem)
Admin Routes
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Oral
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Show
data source
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Legal Status
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Non-regulated
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent