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87480-84-0 molecular structure
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(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate

ChemBase ID: 305497
Molecular Formular: C29H44O10
Molecular Mass: 552.65366
Monoisotopic Mass: 552.29344761
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@]2([C@]3([C@H](C1)[C@]([C@@H](C[C@@H]3OC(=O)C)C)([C@@H]1C[C@@H]3[C@H](O1)OCC3)C)COC(=O)C)CO2)OC(=O)[C@H](CC)C)O
Canonical SMILES:
CC[C@@H](C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@]([C@]31CO3)(COC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@]2(C)[C@@H]1C[C@@H]2[C@H](O1)OCC2)C)C
InChI:
InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15-,16+,19+,20+,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1
InChIKey:
XMVULWKEVGKECE-JORUAPMBSA-N

Cite this record

CBID:305497 http://www.chembase.cn/molecule-305497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate
IUPAC Traditional name
(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate
Synonyms
Dihydroajugapitin
CAS Number
87480-84-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02011
Data Source Data ID Price
BioBioPha
BBP02011 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.066834  H Acceptors
H Donor LogD (pH = 5.5) 2.2395425 
LogD (pH = 7.4) 2.2395425  Log P 2.2395425 
Molar Refractivity 135.9212 cm3 Polarizability 55.638145 Å3
Polar Surface Area 130.12 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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