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164266141 molecular structure
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(2R,3R)-2-[(1R,2R,4S,5R,7R,8E,14S,15R)-4,5-dihydroxy-8-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-9,11-dien-14-yl]-6-methylheptane-2,3,6-triol

ChemBase ID: 210231
Molecular Formular: C27H43NO6
Molecular Mass: 477.63342
Monoisotopic Mass: 477.3090381
SMILES and InChIs

SMILES:
C12=C/C(=N\O)/[C@H]3[C@@]([C@H]2CC[C@]2(C1=CC[C@@H]2C([C@@H](CCC(O)(C)C)O)(O)C)C)(C[C@@H]([C@@H](C3)O)O)C
Canonical SMILES:
O/N=C/1\C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1(C2=CC[C@@H]1C([C@@H](CCC(O)(C)C)O)(O)C)C
InChI:
InChI=1S/C27H43NO6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28-34)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,12,17-18,20-23,29-34H,7-11,13-14H2,1-5H3/b28-19+/t17-,18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
InChIKey:
NISNRXHXSLWTHW-JIOIZFQDSA-N

Cite this record

CBID:210231 http://www.chembase.cn/molecule-210231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2-[(1R,2R,4S,5R,7R,8E,14S,15R)-4,5-dihydroxy-8-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-9,11-dien-14-yl]-6-methylheptane-2,3,6-triol
IUPAC Traditional name
(2R,3R)-2-[(1R,2R,4S,5R,7R,8E,14S,15R)-4,5-dihydroxy-8-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-9,11-dien-14-yl]-6-methylheptane-2,3,6-triol
PubChem SID
164266141
PubChem CID
16403195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.12517  H Acceptors
H Donor LogD (pH = 5.5) 1.2167821 
LogD (pH = 7.4) 1.2170687  Log P 1.2171549 
Molar Refractivity 132.1734 cm3 Polarizability 51.59692 Å3
Polar Surface Area 133.74 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Z/E (2:3) expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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