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164266232 molecular structure
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(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl nitrate

ChemBase ID: 210322
Molecular Formular: C23H31NO8
Molecular Mass: 449.49414
Monoisotopic Mass: 449.20496696
SMILES and InChIs

SMILES:
[C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[N+](=O)[O-])CC3)(CC[C@@H]12)O)C=O)C)O
Canonical SMILES:
O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[N+](=O)[O-]
InChI:
InChI=1S/C23H31NO8/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)31-12-14)4-8-22(27)11-15(32-24(29)30)2-7-21(17,22)13-25/h10,13,15-18,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
InChIKey:
LURMPNRKWFDKMB-HZXDTFASSA-N

Cite this record

CBID:210322 http://www.chembase.cn/molecule-210322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl nitrate
IUPAC Traditional name
(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl nitrate
PubChem SID
164266232
PubChem CID
16403233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1826363  H Acceptors
H Donor LogD (pH = 5.5) 1.7843709 
LogD (pH = 7.4) 1.3709391  Log P 1.7932887 
Molar Refractivity 112.6109 cm3 Polarizability 44.03952 Å3
Polar Surface Area 138.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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