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142698-60-0 molecular structure
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5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-decahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

ChemBase ID: 303976
Molecular Formular: C28H40O6
Molecular Mass: 472.6136
Monoisotopic Mass: 472.282489
SMILES and InChIs

SMILES:
[C@@H]12[C@H]([C@H]3[C@@H](CC[C@@]1(C)O)C3(C)C)[C@@](CC2)(C)[C@@H](c1c(c(c(c(c1O)C=O)O)C=O)O)CC(C)C
Canonical SMILES:
O=Cc1c(O)c(c(c(c1O)C=O)O)[C@H]([C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O)CC(C)C
InChI:
InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1
InChIKey:
IBLPTYJTKWQCDX-NGLILROZSA-N

Cite this record

CBID:303976 http://www.chembase.cn/molecule-303976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-decahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
IUPAC Traditional name
5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-octahydrocyclopropa[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Synonyms
Macrocarpal B
CAS Number
142698-60-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00030
Data Source Data ID Price
BioBioPha
BBP00030 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.677257  H Acceptors
H Donor LogD (pH = 5.5) 7.6065416 
LogD (pH = 7.4) 6.7157545  Log P 7.6344066 
Molar Refractivity 133.181 cm3 Polarizability 51.137466 Å3
Polar Surface Area 115.06 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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