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210108-89-7 | 3-Pyridinecarboxylic acid, (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,6,13-tetrakis(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-1H-cyclopentacyclododecen-8-yl ester
CAS No: 210108-89-7 Catalog No: AG002KL4 MDL No:MFCD20274643
Product Description
Catalog Number:
AG002KL4
Chemical Name:
3-Pyridinecarboxylic acid, (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,6,13-tetrakis(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-1H-cyclopentacyclododecen-8-yl ester
CAS Number:
210108-89-7
Molecular Formula:
C41H49NO14
Molecular Weight:
779.8261
MDL Number:
MFCD20274643
IUPAC Name:
[(2R,3aR,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
InChI:
InChI=1S/C41H49NO14/c1-22-17-18-39(7,8)36(55-38(49)29-16-13-19-42-20-29)31(47)33(52-25(4)44)23(2)32(51-24(3)43)30-35(54-37(48)28-14-11-10-12-15-28)40(9,56-27(6)46)21-41(30,50)34(22)53-26(5)45/h10-20,22,30-36,47,50H,2,21H2,1,3-9H3/t22?,30-,31?,32?,33?,34?,35?,36?,40-,41-/m1/s1
InChI Key:
GLYDSECXZWCLMS-LBSRTRMLSA-N
SMILES:
CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C[C@]2(O)[C@@H](OC(=O)C)[C@H](/C=C/C([C@@H]([C@@H]1O)OC(=O)c1cccnc1)(C)C)C)(C)OC(=O)C
Properties
Complexity:
1540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
779.315g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
779.836g/mol
Monoisotopic Mass:
779.315g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
211A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
1
XLogP3:
3.7
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