Home > Compound List > Compound details
11141-17-6 molecular structure
click picture or here to close

4,11-dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-(acetyloxy)-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

ChemBase ID: 125993
Molecular Formular: C35H44O16
Molecular Mass: 720.71426
Monoisotopic Mass: 720.26293533
SMILES and InChIs

SMILES:
O=C(OC)[C@@]1(O)OC[C@@]23[C@@H](OC(=O)/C(=C/C)/C)C[C@@H](OC(=O)C)[C@@]4(C(=O)OC)CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]12O[C@]1([C@@H]1[C@@]5(O)C=CO[C@H]5O[C@H]2C1)C)[C@H]34
Canonical SMILES:
C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C
InChI:
InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
InChIKey:
FTNJWQUOZFUQQJ-ARURJOCSSA-N

Cite this record

CBID:125993 http://www.chembase.cn/molecule-125993.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,11-dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-(acetyloxy)-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
IUPAC Traditional name
4,11-dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-(acetyloxy)-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Synonyms
dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)- 10-acetoxy- 3,5-dihydroxy- 4-[(1aR,S,3aS,6aS,7S,7aS)- 6a-hydroxy- 7a-methyl- 3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]- 4-methyl- 8-{[(2E)-2-methylbut- 2-enoyl]oxy}octahydro- 1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate
Azadirachtin
CAS Number
11141-17-6
PubChem SID
162220336
PubChem CID
5281303
CHEBI ID
2942
Chemspider ID
4444685
KEGG ID
C08748
Wikipedia Title
Azadirachtin

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.429157  H Acceptors 12 
H Donor LogD (pH = 5.5) -0.13221195 
LogD (pH = 7.4) -0.13619894  Log P -0.13216089 
Molar Refractivity 166.2389 cm3 Polarizability 67.69091 Å3
Polar Surface Area 215.34 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle