(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 3-pyridinecarboxylate
CAS Registry Number®
CAS Name
(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 3-pyridinecarboxylateMolecular Formula
C41H49NO14Molecular Mass
779.83Cite this Page
(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 3-pyridinecarboxylate. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=210108-89-7 (retrieved ) (CAS RN: 210108-89-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
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/b18-17-/t22-,30-,31+,32-,33-,34-,35+,36+,40+,41+/m0/s1
InChIKey
InChIKey=GLYDSECXZWCLMS-MIKLLFJISA-N
SMILES
O[C@@]12[C@]([C@@H](OC(=O)C3=CC=CC=C3)[C@@](OC(C)=O)(C)C1)([C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@@H](O)[C@@H](OC(=O)C=4C=CC=NC4)C(C)(C)/C=C\[C@H](C)[C@@H]2OC(C)=O)[H]
Canonical SMILES
O=C(OC1C(O)C(OC(=O)C)C(=C)C(OC(=O)C)C2C(OC(=O)C=3C=CC=CC3)C(OC(=O)C)(C)CC2(O)C(OC(=O)C)C(C=CC1(C)C)C)C=4C=NC=CC4
Other Names for this Substance
- 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
- (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 3-pyridinecarboxylate
- Jatrophane 5
Deleted or Replaced CAS Registry Numbers
1063904-36-8