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(4S)-4-amino-5-{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}-5-oxopentanoic acid hydrochloride
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ChemBase ID:
210080
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Molecular Formular:
C26H38ClNO8
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Molecular Mass:
528.03482
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Monoisotopic Mass:
527.22859486
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)[C@H](CCC(=O)O)N)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C.Cl
Canonical SMILES:
OC(=O)CC[C@@H](C(=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)N.Cl
InChI:
InChI=1S/C26H37NO8.ClH/c1-24-9-7-15(28)11-14(24)3-4-16-17-8-10-26(34,25(17,2)12-19(29)22(16)24)20(30)13-35-23(33)18(27)5-6-21(31)32;/h11,16-19,22,29,34H,3-10,12-13,27H2,1-2H3,(H,31,32);1H/t16-,17-,18-,19-,22+,24-,25-,26-;/m0./s1
InChIKey:
DBMHIKSXQAWOIM-WZEHKDLNSA-N
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Cite this record
CBID:210080 http://www.chembase.cn/molecule-210080.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4S)-4-amino-5-{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}-5-oxopentanoic acid hydrochloride
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IUPAC Traditional name
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(4S)-4-amino-5-{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}-5-oxopentanoic acid hydrochloride
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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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3.394028
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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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-1.2528665
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LogD (pH = 7.4)
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-1.6158957
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Log P
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-1.253452
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Molar Refractivity
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125.1955 cm3
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Polarizability
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49.7555 Å3
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Polar Surface Area
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164.22 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Salt Data
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HCl
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Show
data source
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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