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164265976 molecular structure
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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)-3-hydroxybutanoic acid

ChemBase ID: 210066
Molecular Formular: C29H41NO10
Molecular Mass: 563.63654
Monoisotopic Mass: 563.27304652
SMILES and InChIs

SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(O)C)(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(NC(C(=O)O)C(O)C)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/C29H41NO10/c1-15(31)25(26(37)38)30-22(35)6-7-23(36)40-14-21(34)29(39)11-9-19-18-5-4-16-12-17(32)8-10-27(16,2)24(18)20(33)13-28(19,29)3/h12,15,18-20,24-25,31,33,39H,4-11,13-14H2,1-3H3,(H,30,35)(H,37,38)/t15?,18-,19-,20-,24+,25?,27-,28-,29-/m0/s1
InChIKey:
INQIXVVMORTGSU-MHXZVVSMSA-N

Cite this record

CBID:210066 http://www.chembase.cn/molecule-210066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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)-3-hydroxybutanoic acid
IUPAC Traditional name
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)-3-hydroxybutanoic acid
PubChem SID
164265976
PubChem CID
16403098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5190237  H Acceptors
H Donor LogD (pH = 5.5) -1.5990815 
LogD (pH = 7.4) -2.9953218  Log P 0.37430066 
Molar Refractivity 140.7047 cm3 Polarizability 55.664497 Å3
Polar Surface Area 187.53 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Isomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

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