(1S,2S,4S,7R,8aR,9aS,10aR,12aS,12bR)-7,12a-Bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoate hydrate (1:2)

CAS Registry Number®

192573-38-9
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CAS Name

(1S,2S,4S,7R,8aR,9aS,10aR,12aS,12bR)-7,12a-Bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoate hydrate (1:2)

Molecular Formula

C45H53NO14.2H2O

Cite this Page

(1S,2S,4S,7R,8aR,9aS,10aR,12aS,12bR)-7,12a-Bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoate hydrate (1:2).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=192573-38-9 (retrieved 2024-04-28) (CAS RN: 192573-38-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C45H53NO14.2H2O/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48;;/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53);2*1H2/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-;;/m1../s1

InChIKey

InChIKey=SEFGUGYLLVNFIJ-QDRLFVHASA-N

SMILES

O=C1[C@@]23[C@@]([C@@]4(OC(C)=O)[C@@](C[C@@]2(C3)[H])(OC4)[H])([C@H](OC(=O)C5=CC=CC=C5)[C@@]6(O)C(C)(C)C([C@H]1OC(C)=O)=C(C)[C@@H](OC([C@@H]([C@@H](NC(OC(C)(C)C)=O)C7=CC=CC=C7)O)=O)C6)[H].O

Canonical SMILES

O=C(OC(C)(C)C)NC(C=1C=CC=CC1)C(O)C(=O)OC2C(=C3C(OC(=O)C)C(=O)C45CC5CC6OCC6(OC(=O)C)C4C(OC(=O)C=7C=CC=CC7)C(O)(C2)C3(C)C)C.O

Other Names for this Substance

  • Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (1S,2S,4S,7R,8aR,9aS,10aR,12aS,12bR)-7,12a-bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl ester, hydrate (1:2), (αR,βS)-
  • Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, 7,12a-bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl ester, dihydrate, [1S-[1α,2α,4α(αS*,βR*),7β,8aS*,9aα,10aα,12aα,12bα]]-
  • Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (1S,2S,4S,7R,8aR,9aS,10aR,12aS,12bR)-7,12a-bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl ester, dihydrate, (αR,βS)-
  • (1S,2S,4S,7R,8aR,9aS,10aR,12aS,12bR)-7,12a-Bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoate hydrate (1:2)
  • RPR 109881A

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