(Q105204229)

English

(1R,3aS,3bS,7S,9aR,9bS,11aS)-1-[(1S)-1-[(2R,4S,5S)-5-(acetyloxy)-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[17-[1-[5-acetyloxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

530.36073932 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₀O₆

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canonical SMILES

O=C(OC1OC(CC1C(O)(C)C)C(C)C2CCC3C4CC=C5CC(OC(=O)C)CCC5(C)C4CCC23C)C

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isomeric SMILES

CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H]5C[C@@H](C(C)(C)O)[C@H](OC(C)=O)O5)[C@@]4(C)CC[C@@H]32)C1

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found in taxon

Lobophytum depressum

1 reference

stated in

Further cembranoid derivatives from the Red Sea soft corals Alcyonium flaccidum and Lobophytum crassum

Identifiers

InChI

InChI=1S/C32H50O6/c1-18(28-17-27(30(4,5)35)29(38-28)37-20(3)34)24-10-11-25-23-9-8-21-16-22(36-19(2)33)12-14-31(21,6)26(23)13-15-32(24,25)7/h8,18,22-29,35H,9-17H2,1-7H3/t18-,22-,23-,24+,25-,26-,27+,28+,29+,31-,32+/m0/s1

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InChIKey

OZXUZBHJLSXVTN-UBNHKUIOSA-N

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(Q105204229)

(1R,3aS,3bS,7S,9aR,9bS,11aS)-1-[(1S)-1-[(2R,4S,5S)-5-(acetyloxy)-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl acetate

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