(Q105246742)

English

[(3S,4S,5S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-17-[(2S)-1-[(2R,3R)-3-propan-2-ylpyrrolidin-2-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

chemical compound

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subclass of

[10,13-dimethyl-3-(methylamino)-17-[1-(3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

1 reference

1 reference

498.418528968 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3R,4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-(methylamino)-17-[(2R)-1-[(2R,3R)-3-propan-2-ylpyrrolidin-2-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₅₄N₂O₂

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canonical SMILES

O=C(OC1C(NC)CCC2(C)C3C(=CCC12)C4CCC(C(C)CC5NCCC5C(C)C)C4(C)CC3)C

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isomeric SMILES

CN[C@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H](C)C[C@H]4NCC[C@@H]4C(C)C)C3=CC[C@@H]2[C@@H]1OC(C)=O

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found in taxon

Corticium niger

1 reference

stated in

New cytotoxic steroidal alkaloids from the Philippine sponge Corticium niger

Identifiers

InChI

InChI=1S/C32H54N2O2/c1-19(2)22-14-17-34-29(22)18-20(3)24-10-11-25-23-8-9-27-30(36-21(4)35)28(33-7)13-16-32(27,6)26(23)12-15-31(24,25)5/h8,19-20,22,24-30,33-34H,9-18H2,1-7H3/t20-,22+,24-,25+,26+,27+,28-,29+,30-,31-,32-/m0/s1

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InChIKey

RWTFLBCUUBVVCW-HTQPRZOXSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

RWTFLBCUUBVVCW-HTQPRZOXSA-N

(Q105246742)

[(3S,4S,5S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-17-[(2S)-1-[(2R,3R)-3-propan-2-ylpyrrolidin-2-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

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