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142279-41-2 | 2-Butenoic acid, 2-methyl-, [(1aR,1bS,2R,4aR,4bS,8aS,9R,9aS,10aR,10bS,10cS,11bS)-1,1a,1b,2,3,4,4a,6,8,8a,9,9a,10,10a,10b,10c,11,11b-octadecahydro-2,9-dihydroxy-7-(hydroxymethyl)-4-(2-methoxy-1-methyl-2-oxoethylidene)-1b,10b-dimethyl-3,6-dioxocyclopropa[4,5]cyclopropa[4',5']cyclopent[1',2':7,8]acephenanthryleno[10a,10-b]furan-9-yl]methyl ester, (2E)-
CAS No: 142279-41-2 Catalog No: AG001I3I MDL No:MFCD20274828
Product Description
Catalog Number:
AG001I3I
Chemical Name:
2-Butenoic acid, 2-methyl-, [(1aR,1bS,2R,4aR,4bS,8aS,9R,9aS,10aR,10bS,10cS,11bS)-1,1a,1b,2,3,4,4a,6,8,8a,9,9a,10,10a,10b,10c,11,11b-octadecahydro-2,9-dihydroxy-7-(hydroxymethyl)-4-(2-methoxy-1-methyl-2-oxoethylidene)-1b,10b-dimethyl-3,6-dioxocyclopropa[4,5]cyclopropa[4',5']cyclopent[1',2':7,8]acephenanthryleno[10a,10-b]furan-9-yl]methyl ester, (2E)-
CAS Number:
142279-41-2
MDL Number:
MFCD20274828
IUPAC Name:
[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate
InChI:
InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3/b14-7+,25-15-/t16-,19-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1
InChI Key:
KDKIOCIPCJDWMT-ADSFGAOYSA-N
Properties
Complexity:
1680
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
12
Defined Bond Stereocenter Count:
2
Exact Mass:
634.278g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
634.722g/mol
Monoisotopic Mass:
634.278g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Lindenane disesquiterpenoids with anti-HIV-1 activity from Chloranthus japonicus. | Journal of natural products 20110624 |
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