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68124-04-9 molecular structure
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(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

ChemBase ID: 304016
Molecular Formular: C51H82O21
Molecular Mass: 1031.18418
Monoisotopic Mass: 1030.53485964
SMILES and InChIs

SMILES:
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@H]2[C@@]1([C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)C)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3/t20-,21+,22+,23+,24-,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51-/m1/s1
InChIKey:
FBFJAXUYHGSVFN-IYUYFXHASA-N

Cite this record

CBID:304016 http://www.chembase.cn/molecule-304016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Synonyms
Pennogenin tetraglycoside
Chonglou Saponin VII
CAS Number
68124-04-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP60017
Data Source Data ID Price
BioBioPha
BBP60017 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.754274  H Acceptors 21 
H Donor 11  LogD (pH = 5.5) 0.3203331 
LogD (pH = 7.4) 0.32031417  Log P 0.32033336 
Molar Refractivity 246.2243 cm3 Polarizability 101.29637 Å3
Polar Surface Area 314.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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