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904667-65-8 molecular structure
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(6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

ChemBase ID: 305670
Molecular Formular: C34H48O10
Molecular Mass: 616.73892
Monoisotopic Mass: 616.32474774
SMILES and InChIs

SMILES:
C1C=CC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1=O)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H]([C@@H]1OC(=O)C(=C(C1)C)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)O
Canonical SMILES:
OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@H](O)C=C3[C@]2(C)C(=O)CC=C3)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5-6,13,17,20-25,27-30,32,35-36,38-40H,7-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1
InChIKey:
ZKPXDCPRHDFPTL-UWOSJZGMSA-N

Cite this record

CBID:305670 http://www.chembase.cn/molecule-305670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one
IUPAC Traditional name
(6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one
Synonyms
Daturametelin I
CAS Number
904667-65-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02242
Data Source Data ID Price
BioBioPha
BBP02242 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.210154  H Acceptors
H Donor LogD (pH = 5.5) 1.8844523 
LogD (pH = 7.4) 1.8844458  Log P 1.8844525 
Molar Refractivity 161.3328 cm3 Polarizability 63.66418 Å3
Polar Surface Area 162.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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