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126005-94-5 | 2H,5H-Cyclopenta[b]furo[2',3',4':4,5]naphtho[2,3-d]furan-6-acetic acid, 8-(3-furanyl)-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2a,5a,6a,7-tetramethyl-5-oxo-, methyl ester, (2aR,5aR,6S,6aR,8R,9aR,10aS,10bR,10cS)-
CAS No: 126005-94-5 Catalog No: AG000QQW MDL No:
Product Description
Catalog Number:
AG000QQW
Chemical Name:
2H,5H-Cyclopenta[b]furo[2',3',4':4,5]naphtho[2,3-d]furan-6-acetic acid, 8-(3-furanyl)-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2a,5a,6a,7-tetramethyl-5-oxo-, methyl ester, (2aR,5aR,6S,6aR,8R,9aR,10aS,10bR,10cS)-
CAS Number:
126005-94-5
Molecular Formula:
C27H32O6
Molecular Weight:
452.5394
IUPAC Name:
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
InChI:
InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1
InChI Key:
CWGBIWRWBCYASK-LMHNVORZSA-N
SMILES:
COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)CO2
Properties
Complexity:
968
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
452.22g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
452.547g/mol
Monoisotopic Mass:
452.22g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Cytotoxic and apoptosis-inducing activities of limonoids from the seeds of Azadirachta indica (neem). | Journal of natural products 20110425 |
| A piperidine alkaloid and limonoids from Arisaema decipiens, a traditional antitumor herb used by the Dong people. | Archives of pharmacal research 20101101 |
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