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55601-53-1 molecular structure
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sodium 6-methyl-2-[(1S,2S,6S,7S,10S,11S,13S,14Z,15R)-5,13,17-trihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]hept-5-enoate

ChemBase ID: 165454
Molecular Formular: C29H45NaO5
Molecular Mass: 496.65437
Monoisotopic Mass: 496.31646882
SMILES and InChIs

SMILES:
C1C([C@H]([C@H]2[C@](C1)([C@H]1[C@](CC2)([C@@]2([C@@H](CC1O)/C(=C(\CCC=C(C)C)/C(=O)[O-])/[C@H](C2)O)C)C)C)C)O.[Na+]
Canonical SMILES:
CC(=CCC/C(=C\1/[C@@H](O)C[C@]2([C@H]1CC(O)[C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CCC([C@H]2C)O)C)/C(=O)[O-])C.[Na+]
InChI:
InChI=1S/C29H46O5.Na/c1-16(2)8-7-9-18(26(33)34)24-20-14-22(31)25-27(4)12-11-21(30)17(3)19(27)10-13-28(25,5)29(20,6)15-23(24)32;/h8,17,19-23,25,30-32H,7,9-15H2,1-6H3,(H,33,34);/q;+1/p-1/b24-18-;/t17-,19-,20-,21?,22?,23-,25-,27-,28-,29-;/m0./s1
InChIKey:
JEYUBRGRWBRNNN-GFFQJFARSA-M

Cite this record

CBID:165454 http://www.chembase.cn/molecule-165454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 6-methyl-2-[(1S,2S,6S,7S,10S,11S,13S,14Z,15R)-5,13,17-trihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]hept-5-enoate
IUPAC Traditional name
sodium 6-methyl-2-[(1S,2S,6S,7S,10S,11S,13S,14Z,15R)-5,13,17-trihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]hept-5-enoate
Synonyms
(3.α,4α,8α,9α,11α,13α,14β,16β,17Z)-3,11,16-Trihydroxy-29-nordammara-17(20),24-dien-21-oic Acid Monosodium Salt
16-Desacetylfusidic Acid Sodium Salt
16-O-Deacetylfusidic Acid Sodium Salt
16-Deacetyl Fusidic Acid Sodium Salt
CAS Number
55601-53-1
PubChem SID
162259587
PubChem CID
71315211

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D198950 external link Add to cart
PubChem 71315211 external link
Data Source Data ID Price
TRC
D198950 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7528744  H Acceptors
H Donor LogD (pH = 5.5) 3.1628568 
LogD (pH = 7.4) 1.3861879  Log P 3.9807885 
Molar Refractivity 145.8089 cm3 Polarizability 53.001556 Å3
Polar Surface Area 100.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D198950 external link
An impurity of Fusidic acid.

REFERENCES

REFERENCES

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  • • Godtfredsen, W.O., et al.: Antimicrob. Agents Chemother.,132, 1965 (1961)
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PATENTS

PATENTS

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INTERNET

INTERNET

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