(Q105348075)

English

[(3S,5R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate

1 reference

based on heuristic

inferred from SMILES

mass

529.376723732 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₁NO₅

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canonical SMILES

O=C(OC1C(OC(=O)CC(=C(C)C)C)C2C(CCC3CC(N(C)C)CCC32C)C4CCC(C(=O)C)C14C)C

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isomeric SMILES

CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)=C(C)C)[C@H]2[C@@H](CC[C@@H]3C[C@@H](N(C)C)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@]21C

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found in taxon

Pachysandra axillaris

1 reference

stated in

Pregnane alkaloids from Pachysandra axillaris

Identifiers

InChI

InChI=1S/C32H51NO5/c1-18(2)19(3)16-27(36)38-29-28-24(11-10-22-17-23(33(8)9)14-15-31(22,28)6)26-13-12-25(20(4)34)32(26,7)30(29)37-21(5)35/h22-26,28-30H,10-17H2,1-9H3/t22-,23+,24+,25-,26+,28-,29+,30-,31+,32-/m1/s1

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InChIKey

YGGLFLYOEHJHSC-SHGMFYAISA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YGGLFLYOEHJHSC-SHGMFYAISA-N

(Q105348075)

[(3S,5R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate

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