(Q105288355)

English

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

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

(1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate

1 reference

based on heuristic

inferred from SMILES

mass

444.28757438 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

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

2 references

based on heuristic

inferred from InChIKey

1 reference

C₂₇H₄₀O₅

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canonical SMILES

O=C1OC(O)C2C1=CCC3C4(C)CCC5C(C)(C)CCCC5(C)C4CC(OC(=O)C)C23C

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isomeric SMILES

CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@H]2CC=C3C(=O)O[C@H](O)[C@H]3[C@]12C

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found in taxon

Cacospongia scalaris

1 reference

stated in

Scalarin, a new pentacyclic C-25 terpenoid from the sponge Cacospongia scalaris

Scalarispongia scalaris

1 reference

stated in

Scalarin, a new pentacyclic C-25 terpenoid from the sponge Cacospongia scalaris

Identifiers

InChI

InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19-,20+,21+,23+,25+,26-,27+/m1/s1

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InChIKey

VLFJWLVMFJQJEU-WTTPRZPTSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VLFJWLVMFJQJEU-WTTPRZPTSA-N

(Q105288355)

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

Statements

Identifiers

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