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86303-22-2 molecular structure
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(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-{3-[(4R)-N-{3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanamido]propyl}-4-[(1R,2S,5S,7S,9S,10S,11S,14S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]propyl}hexanamide

ChemBase ID: 92107
Molecular Formular: C42H75N3O16
Molecular Mass: 878.0554
Monoisotopic Mass: 877.51473334
SMILES and InChIs

SMILES:
N(C(=O)CC[C@H]([C@H]1[C@@]2([C@H]([C@@H]3[C@H]([C@@]4([C@@H](C[C@@H](O)CC4)C[C@@H]3O)C)C[C@@H]2O)CC1)C)C)(CCCNC(=O)[C@@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O
Canonical SMILES:
OC[C@@H]([C@H]([C@H]([C@H](C(=O)NCCCN(C(=O)CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@@H](C2)O)C)CCCNC(=O)[C@@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O
InChI:
InChI=1S/C42H75N3O16/c1-21(24-7-8-25-32-26(18-30(52)42(24,25)3)41(2)11-10-23(48)16-22(41)17-27(32)49)6-9-31(53)45(14-4-12-43-39(60)37(58)35(56)33(54)28(50)19-46)15-5-13-44-40(61)38(59)36(57)34(55)29(51)20-47/h21-30,32-38,46-52,54-59H,4-20H2,1-3H3,(H,43,60)(H,44,61)/t21-,22+,23+,24+,25+,26-,27+,28+,29+,30+,32-,33-,34-,35-,36-,37-,38-,41+,42-/m1/s1
InChIKey:
ZWEVPYNPHSPIFU-BTNCCXBHSA-N

Cite this record

CBID:92107 http://www.chembase.cn/molecule-92107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-{3-[(4R)-N-{3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanamido]propyl}-4-[(1R,2S,5S,7S,9S,10S,11S,14S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]propyl}hexanamide
IUPAC Traditional name
(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-{3-[(4R)-N-{3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanamido]propyl}-4-[(1R,2S,5S,7S,9S,10S,11S,14S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]propyl}hexanamide
Synonyms
N,N-Bis3-D-gluconamidopropyl-cholamide
Bigchap
CAS Number
86303-22-2
MDL Number
MFCD00082541
PubChem SID
162078805
PubChem CID
71299586

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8501T external link Add to cart Please log in.
Data Source Data ID
PubChem 71299586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.701898  H Acceptors 16 
H Donor 15  LogD (pH = 5.5) -6.0862484 
LogD (pH = 7.4) -6.08627  Log P -6.086248 
Molar Refractivity 218.1775 cm3 Polarizability 87.18531 Å3
Polar Surface Area 341.5 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR8501T external link
Homogeneous nonionic detergent with bile acid hydrophobic group.

REFERENCES

REFERENCES

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PATENTS

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