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64657-21-2 | (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(Acetyloxy)-3-ethenyldodecahydro-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one
CAS No: 64657-21-2 Catalog No: AG0039YI MDL No:MFCD00078929
Product Description
Catalog Number:
AG0039YI
Chemical Name:
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(Acetyloxy)-3-ethenyldodecahydro-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one
CAS Number:
64657-21-2
Molecular Formula:
C22H34O7
Molecular Weight:
410.5012
MDL Number:
MFCD00078929
IUPAC Name:
[(3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate
InChI:
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16?,17-,19-,20-,21+,22-/m0/s1
InChI Key:
CLOQVZCSBYBUPB-VDCUXWMXSA-N
SMILES:
C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)C)O
EC Number:
613-649-5
Properties
Complexity:
747
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
410.23g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
410.507g/mol
Monoisotopic Mass:
410.23g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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