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methyl (1R,2S,5S,8S,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
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ChemBase ID:
200379
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Molecular Formular:
C32H45NO4
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Molecular Mass:
507.704
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Monoisotopic Mass:
507.33485893
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SMILES and InChIs
SMILES:
C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1(C2C[C@@](C(=O)OC)(CC1)C)C)C)(CCC1[C@@]3(Cc2c(C1(C)C)onc2)C)C
Canonical SMILES:
COC(=O)[C@@]1(C)CC[C@]2(C(C1)C1=CC(=O)C3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)Cc2cnoc2C1(C)C)C
InChI:
InChI=1S/C32H45NO4/c1-27(2)23-9-10-32(7)24(30(23,5)16-19-18-33-37-25(19)27)22(34)15-20-21-17-29(4,26(35)36-8)12-11-28(21,3)13-14-31(20,32)6/h15,18,21,23-24H,9-14,16-17H2,1-8H3/t21?,23?,24?,28-,29+,30+,31-,32-/m1/s1
InChIKey:
YKCYCQSFKWWXPA-MKLZTHBUSA-N
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Cite this record
CBID:200379 http://www.chembase.cn/molecule-200379.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1R,2S,5S,8S,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
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IUPAC Traditional name
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methyl (1R,2S,5S,8S,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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19.723671
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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6.4506655
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LogD (pH = 7.4)
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6.450668
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Log P
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6.450668
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Molar Refractivity
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144.7758 cm3
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Polarizability
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56.588146 Å3
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Polar Surface Area
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69.4 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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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent