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222050-77-3 molecular structure
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(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

ChemBase ID: 128481
Molecular Formular: C44H70O9
Molecular Mass: 743.0212
Monoisotopic Mass: 742.50198382
SMILES and InChIs

SMILES:
O=C1O[C@H](CC=C(C[C@@H]([C@H](OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@H](O)[C@@H](O)C[C@@H](O)C)/C)/C)/C)CCC1)C)C)[C@@H](C)C/C(=C/[C@@H](C)[C@H](O)C[C@H](O)C)/C
Canonical SMILES:
C/C(=C\C(=C\C=C\C(=C\[C@@H]([C@H](C[C@@H](O)C)O)O)\C)\C)/C=C/C(=O)O[C@@H]1CCCC(=O)O[C@H](CC=C(C[C@@H]1C)C)[C@H](C/C(=C/[C@H]([C@@H](C[C@H](O)C)O)C)/C)C
InChI:
InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1
InChIKey:
WKTLNJXZVDLRTJ-MFQPTTHLSA-N

Cite this record

CBID:128481 http://www.chembase.cn/molecule-128481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
IUPAC Traditional name
(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
Synonyms
Mycolactone
CAS Number
222050-77-3
PubChem SID
162222788
PubChem CID
5282079
Chemspider ID
4445303
MeSH Name
Mycolactone
Wikipedia Title
Mycolactone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.584436  H Acceptors
H Donor LogD (pH = 5.5) 6.4509315 
LogD (pH = 7.4) 6.450931  Log P 6.4509315 
Molar Refractivity 219.4958 cm3 Polarizability 83.97391 Å3
Polar Surface Area 153.75 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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