200,000+ products from a single source!
sales@angenechem.com
85441-51-6 | (1ar,1bs,4ar,7as,7bs,8r,9r,9as)-9a-(acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate
CAS No: 85441-51-6 Catalog No: AG004SWF MDL No:
Product Description
Catalog Number:
AG004SWF
Chemical Name:
(1ar,1bs,4ar,7as,7bs,8r,9r,9as)-9a-(acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate
CAS Number:
85441-51-6
Molecular Formula:
C30H37NO8
Molecular Weight:
539.6167
IUPAC Name:
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;zinc
InChI:
InChI=1S/C42H62O16.Zn/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
InChI Key:
ZZPQSQFQHIGCRC-OOFFSTKBSA-N
SMILES:
OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C
Properties
Complexity:
1730
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
19
Defined Bond Stereocenter Count:
0
Exact Mass:
886.333g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
888.322g/mol
Monoisotopic Mass:
886.333g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
267A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.