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1220508-29-1 | 7,11-Methano-2H-cycloocta[f][2]benzopyran-8-acetic acid, α-(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12b-dodecahydro-4a,7,9,9-tetramethyl-2,10,13-trioxo-, methyl ester, (αS,4R,4aR,6aS,7R,8S,11S,12bS)-
CAS No: 1220508-29-1 Catalog No: AG0016OA MDL No:MFCD20261041
Product Description
Catalog Number:
AG0016OA
Chemical Name:
7,11-Methano-2H-cycloocta[f][2]benzopyran-8-acetic acid, α-(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12b-dodecahydro-4a,7,9,9-tetramethyl-2,10,13-trioxo-, methyl ester, (αS,4R,4aR,6aS,7R,8S,11S,12bS)-
CAS Number:
1220508-29-1
Molecular Formula:
C29H34O9
Molecular Weight:
526.5749
MDL Number:
MFCD20261041
IUPAC Name:
methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6R,10S,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
InChI:
InChI=1S/C29H34O9/c1-14(30)37-21(26(34)35-6)22-27(2,3)23(32)17-11-16-18(29(22,5)24(17)33)7-9-28(4)19(16)12-20(31)38-25(28)15-8-10-36-13-15/h8,10-11,13,17-19,21-22,25H,7,9,12H2,1-6H3/t17-,18-,19-,21-,22-,25-,28+,29+/m0/s1
InChI Key:
YEAXMHFWUBJUEN-GYFLQMTFSA-N
SMILES:
COC(=O)[C@H]([C@H]1C(C)(C)C(=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C
Properties
Complexity:
1120
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
526.22g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
526.582g/mol
Monoisotopic Mass:
526.22g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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