(Q105275506)

English

[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-[(3R)-5-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

chemical compound

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1 reference

[(1S,3R,5S,7R,8R,9R,10S,13S,17R)-1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxooxolan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

[1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxooxolan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

620.334918496 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-[(3S)-5-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₇H₄₈O₈

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canonical SMILES

O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C(=CCC4C5COC(=O)C5)C3(C)C(OC(=O)C)CC2C1(C)C)C)C=6C=CC=CC6

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isomeric SMILES

CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC[C@@H]([C@@H]5COC(=O)C5)[C@]4(C)CC[C@@H]3[C@@]12C

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found in taxon

Melia volkensii

1 reference

stated in

New bioactive triterpenoids from Melia volkensii

Identifiers

InChI

InChI=1S/C37H48O8/c1-21(38)43-30-18-28-34(3,4)29(45-33(41)23-11-9-8-10-12-23)19-31(44-22(2)39)37(28,7)27-15-16-35(5)25(24-17-32(40)42-20-24)13-14-26(35)36(27,30)6/h8-12,14,24-25,27-31H,13,15-20H2,1-7H3/t24-,25-,27-,28-,29+,30+,31-,35-,36-,37+/m0/s1

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InChIKey

UMDZHCRPOCMGPU-XZWAPDJDSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UMDZHCRPOCMGPU-XZWAPDJDSA-N

(Q105275506)

[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-[(3R)-5-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

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