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1404-19-9 molecular structure
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(1S,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,22R,25S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxy-2-methylpropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

ChemBase ID: 128719
Molecular Formular: C46H76O11
Molecular Mass: 805.08904
Monoisotopic Mass: 804.53876325
SMILES and InChIs

SMILES:
CC(C)(O)C[C@H]1O[C@@]2(CC[C@H]1C)O[C@H]1CC[C@@H](CC)/C=C\C=C\C[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@H](C)/C=C/C(=O)O[C@H]([C@H]2C)[C@H]1C
Canonical SMILES:
CC[C@H]1/C=C\C=C\C[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H]([C@@H]([C@@H](/C=C/C(=O)O[C@H]2[C@H]([C@H](CC1)O[C@@]1(CC[C@H]([C@H](O1)CC(O)(C)C)C)[C@@H]2C)C)C)O)C
InChI:
InChI=1S/C46H76O11/c1-13-34-18-16-14-15-17-28(4)42(51)45(12,54)43(52)32(8)40(50)31(7)39(49)30(6)38(48)27(3)19-22-37(47)55-41-29(5)35(21-20-34)56-46(33(41)9)24-23-26(2)36(57-46)25-44(10,11)53/h14-16,18-19,22,26-36,38,40-42,48,50-51,53-54H,13,17,20-21,23-25H2,1-12H3/t26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36-,38-,40+,41+,42+,45+,46-/m1/s1
InChIKey:
QBAMBSAJEFIQBK-ZEGDJVLESA-N

Cite this record

CBID:128719 http://www.chembase.cn/molecule-128719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,22R,25S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxy-2-methylpropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione
IUPAC Traditional name
(1S,5'R,6R,6'R,7R,8S,10S,11S,12R,14S,15S,16S,22R,25S,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxy-2-methylpropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione
Synonyms
Oligomycin
Oligomycin
CAS Number
1404-19-9
EC Number
215-767-9
PubChem SID
162223025
PubChem CID
57517673
6450197
Chemspider ID
21106358
MeSH Name
Oligomycins
Wikipedia Title
Oligomycin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.264351  H Acceptors 10 
H Donor LogD (pH = 5.5) 7.7282033 
LogD (pH = 7.4) 7.7281976  Log P 7.7282033 
Molar Refractivity 223.866 cm3 Polarizability 87.9553 Å3
Polar Surface Area 180.05 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
RK3325000 expand Show data source
Safety Statements
R expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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