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2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)acetic acid
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ChemBase ID:
210141
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Molecular Formular:
C27H37NO9
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Molecular Mass:
519.58398
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Monoisotopic Mass:
519.24683177
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(=O)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
Canonical SMILES:
O=C(NCC(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C27H37NO9/c1-25-9-7-16(29)11-15(25)3-4-17-18-8-10-27(36,26(18,2)12-19(30)24(17)25)20(31)14-37-23(35)6-5-21(32)28-13-22(33)34/h11,17-19,24,30,36H,3-10,12-14H2,1-2H3,(H,28,32)(H,33,34)/t17-,18-,19-,24+,25-,26-,27-/m0/s1
InChIKey:
DKVKLDLZLZPOQA-DUEXNZGUSA-N
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Cite this record
CBID:210141 http://www.chembase.cn/molecule-210141.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)acetic acid
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IUPAC Traditional name
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(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)acetic acid
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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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3.5232801
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-1.5334126
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LogD (pH = 7.4)
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-2.932433
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Log P
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0.43587136
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Molar Refractivity
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130.2483 cm3
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Polarizability
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51.340298 Å3
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Polar Surface Area
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167.3 Å2
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Rotatable Bonds
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9
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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