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65101-87-3 molecular structure
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sodium (2S,4R,6E,8S)-8-[(2S,5R,7R,8R,9S)-9-hydroxy-2-[(2R,4S,5S,7R,9S,10R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-{[(5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoate

ChemBase ID: 72683
Molecular Formular: C47H77NaO14
Molecular Mass: 889.09565
Monoisotopic Mass: 888.52110143
SMILES and InChIs

SMILES:
O([Na])C(=O)[C@H](C[C@@H](C)C(=O)/C(=C/[C@@H]([C@H]1O[C@]2(C[C@@H]([C@H]1C)O)CC[C@](O2)([C@@H]1O[C@]2([C@@H]([C@H](C1)OC1O[C@@H]([C@H](CC1)OC)C)C)[C@H](C[C@@H](O2)[C@H]1O[C@]([C@@H](C[C@@H]1C)C)(CO)O)C)C)C)/C)C
Canonical SMILES:
[Na]OC(=O)[C@H](C[C@H](C(=O)/C(=C/[C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2C[C@H](OC3CC[C@@H]([C@H](O3)C)OC)[C@H]([C@]3(O2)O[C@H](C[C@@H]3C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C)C[C@@H]([C@H]1C)O)C)/C)C)C
InChI:
InChI=1S/C47H78O14.Na/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42;/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52);/q;+1/p-1/b24-17+;/t25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,41-,42+,44+,45-,46+,47+;/m1./s1
InChIKey:
XMAIRYYXDCNFKP-DYTQFKGPSA-M

Cite this record

CBID:72683 http://www.chembase.cn/molecule-72683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S,4R,6E,8S)-8-[(2S,5R,7R,8R,9S)-9-hydroxy-2-[(2R,4S,5S,7R,9S,10R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-{[(5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoate
IUPAC Traditional name
sodium (2S,4R,6E,8S)-8-[(2S,5R,7R,8R,9S)-9-hydroxy-2-[(2R,4S,5S,7R,9S,10R)-2-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-{[(5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoate
Synonyms
Nanchangmycin
CAS Number
65101-87-3
PubChem SID
162037604
PubChem CID
46930988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S1450 external link Add to cart Please log in.
Data Source Data ID
PubChem 46930988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.107247  H Acceptors 13 
H Donor LogD (pH = 5.5) 7.524499 
LogD (pH = 7.4) 7.524415  Log P 7.5245 
Molar Refractivity 224.4615 cm3 Polarizability 92.68145 Å3
Polar Surface Area 177.9 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Storage Condition
-20°C expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S1450 external link
Research Area
Description Infection
Biological Activity
Description Nanchangmycin (dianemycin) is a polyether antibiotic with similar structure to dianemycin and is very active against a broad spectrum of harmful nematodes and insects but not for for mammals and plants.
Targets
IC50
In Vitro Nanchangmycin inhibits gram-positive bacteria. [1]
In Vivo Nanchangmycin can be used as a growth promotant in poultry and to cure coccidiosis in chickens. [1]
Clinical Trials
Features Nanchangmycin produced by Streptomyces nanchangensis NS3226 is a polyether antibiotic.
References
[1] Liu T, et al. Chem Biol. 2008, 15(5), 449-458.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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