[(1aR,1bS,2R,2aS,5cR,9aR,10S,10aS,11aR,11bS,11cS,12aS,12bS)-1,1a,1b,2,2a,4,7,9,9a,10,10a,11,11a,11b,11c,12,12a,12b-Octadecahydro-2,2a,10,12a-tetrahydroxy-8-(hydroxymethyl)-1b,5,11b-trimethyl-4,7-dioxobiscyclopropa[4′,5′]cyclopenta[1′,2′,3′:1,10;2′′,1′′:7,8]phenanthro[3,4-b:4b,5-b′]difuran-10-yl]methyl (2E)-2-methyl-2-butenoate

CAS Registry Number®

1000995-49-2
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CAS Name

[(1aR,1bS,2R,2aS,5cR,9aR,10S,10aS,11aR,11bS,11cS,12aS,12bS)-1,1a,1b,2,2a,4,7,9,9a,10,10a,11,11a,11b,11c,12,12a,12b-Octadecahydro-2,2a,10,12a-tetrahydroxy-8-(hydroxymethyl)-1b,5,11b-trimethyl-4,7-dioxobiscyclopropa[4′,5′]cyclopenta[1′,2′,3′:1,10;2′′,1′′:7,8]phenanthro[3,4-b:4b,5-b′]difuran-10-yl]methyl (2E)-2-methyl-2-butenoate

Molecular Formula

C35H40O11

Molecular Mass

636.69

Cite this Page

[(1aR,1bS,2R,2aS,5cR,9aR,10S,10aS,11aR,11bS,11cS,12aS,12bS)-1,1a,1b,2,2a,4,7,9,9a,10,10a,11,11a,11b,11c,12,12a,12b-Octadecahydro-2,2a,10,12a-tetrahydroxy-8-(hydroxymethyl)-1b,5,11b-trimethyl-4,7-dioxobiscyclopropa[4′,5′]cyclopenta[1′,2′,3′:1,10;2′′,1′′:7,8]phenanthro[3,4-b:4b,5-b′]difuran-10-yl]methyl (2E)-2-methyl-2-butenoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1000995-49-2 (retrieved 2024-08-14) (CAS RN: 1000995-49-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C35H40O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,29,36,40-43H,7-12H2,1-5H3/b13-6+/t17-,18-,19+,20+,21-,22+,29-,30+,31+,32+,33+,34+,35+/m1/s1

InChIKey

InChIKey=JDNYCIQWGHMSPJ-ANOWQDLRSA-N

SMILES

C[C@@]12[C@]3([C@]4(C5=C6[C@](O)(C3)[C@@]7([C@]([C@]6(C)[C@@H](O)[C@]8(O)C5=C(C)C(=O)O8)(C7)[H])[H])C(C[C@]1([C@@](COC(/C(=C/C)/C)=O)(O)[C@@]9([C@]2(C9)[H])[H])[H])=C(CO)C(=O)O4)[H]

Canonical SMILES

O=C(OCC1(O)C2CC2C3(C)C1CC4=C(C(=O)OC54C=6C7=C(C(=O)OC7(O)C(O)C8(C6C(O)(CC53)C9CC98)C)C)CO)C(=CC)C

Other Names for this Substance

  • 2-Butenoic acid, 2-methyl-, [(1aR,1bS,2R,2aS,5cR,9aR,10S,10aS,11aR,11bS,11cS,12aS,12bS)-1,1a,1b,2,2a,4,7,9,9a,10,10a,11,11a,11b,11c,12,12a,12b-octadecahydro-2,2a,10,12a-tetrahydroxy-8-(hydroxymethyl)-1b,5,11b-trimethyl-4,7-dioxobiscyclopropa[4′,5′]cyclopenta[1′,2′,3′:1,10;2′′,1′′:7,8]phenanthro[3,4-b:4b,5-b′]difuran-10-yl]methyl ester, (2E)-
  • [(1aR,1bS,2R,2aS,5cR,9aR,10S,10aS,11aR,11bS,11cS,12aS,12bS)-1,1a,1b,2,2a,4,7,9,9a,10,10a,11,11a,11b,11c,12,12a,12b-Octadecahydro-2,2a,10,12a-tetrahydroxy-8-(hydroxymethyl)-1b,5,11b-trimethyl-4,7-dioxobiscyclopropa[4′,5′]cyclopenta[1′,2′,3′:1,10;2′′,1′′:7,8]phenanthro[3,4-b:4b,5-b′]difuran-10-yl]methyl (2E)-2-methyl-2-butenoate
  • Chloramultilide D
  • Henriol B