12-epi-deoxoscalarin (Q27136535)

(1R,5bR,11aS,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[2,1-c]furan-13-yl acetate

inferred from SMILES

1 reference

inferred from SMILES

mass

430.30831±0 dalton

1 reference

12-Epi-Deoxoscalarin (English)

[(1S,5aS,5bR,7aR,11aS,11bS,13R,13aS,13bR)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate

7 October 2016

stereoisomer of

1 reference

12alpha-Deoxoscalarin

2 references

[(1R,5aS,5bR,7aR,11aS,11bR,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate

inferred from InChI

2 references

2 references

inferred from InChI

chemical formula

C₂₇H₄₂O₄

1 reference

12-Epi-Deoxoscalarin (English)

7 October 2016

canonical SMILES

CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5C(OCC5=CC4)O)C)C)(C)C)C

1 reference

12-Epi-Deoxoscalarin (English)

7 October 2016

isomeric SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OCC5=CC4)O)C)C)(C)C)C

1 reference

New Metabolites from the SpongeSpongia agaricina

12-Epi-Deoxoscalarin (English)

7 October 2016

1 reference

Spongia

2 references

Three New Cytotoxic Sesterterpenes from a Marine SpongeSpongiasp

Three New Cytotoxic Sesterterpenes from a Marine SpongeSpongiasp

Glossodoris sedna

1 reference

Scalarane and Homoscalarane Compounds from the NudibranchsGlossodoris sednaandGlossodoris dalli: Chemical and Biological Properties

Hyattella

1 reference

Scalarane sesterterpenes from the sponge Hyatella sp.

Identifiers

InChI

InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21+,22+,23+,25-,26-,27+/m0/s1

1 reference

12-Epi-Deoxoscalarin (English)

7 October 2016

2 references

12-Epi-Deoxoscalarin (English)

7 October 2016

ChEBI release 2020-09-01

2 references

12-epi-deoxoscalarin (English)

7 October 2016

https://commonchemistry.cas.org/detail?cas_rn=64825-80-5

10 April 2021

1 reference

12-epi-deoxoscalarin (English)

7 October 2016

2 references

12-Epi-Deoxoscalarin (English)

matched by identifier from

7 October 2016

Reaxys registry number

3040299

1 reference

12-epi-deoxoscalarin (English)

7 October 2016

ChEBI ID

68041

mapping relation type

2 references

12-epi-deoxoscalarin (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21+,22+,23+,25-,26-,27+/m0/s1

1 reference

matched by identifier from

CHEMBL497844 (English)

7 October 2016

1 reference

1 reference