(Q105206665)

English

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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[1-acetyloxy-17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-4,4,8,10,13-pentamethyl-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

636.402604132 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₆O₇

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canonical SMILES

O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C(=CCC4C5COC(C)(C)C(O)C(O)C5)C3(C)CCC2C1(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]2CC[C@@]3(C)C4=CC[C@@H]([C@@H]5COC(C)(C)[C@@H](O)[C@H](O)C5)[C@]4(C)CC[C@@H]3[C@@]12C

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found in taxon

Melia azedarach

1 reference

stated in

Two new meliacarpinins from the roots of Melia azedarach

Identifiers

InChI

InChI=1S/C39H56O7/c1-23(40)45-32-21-31(46-34(43)24-12-10-9-11-13-24)35(2,3)28-16-19-38(7)29-15-14-26(37(29,6)18-17-30(38)39(28,32)8)25-20-27(41)33(42)36(4,5)44-22-25/h9-13,15,25-28,30-33,41-42H,14,16-22H2,1-8H3/t25-,26-,27+,28+,30-,31+,32-,33-,37-,38-,39-/m0/s1

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InChIKey

PDPWSBGNSXFOOW-GBSLMFFZSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PDPWSBGNSXFOOW-GBSLMFFZSA-N

(Q105206665)

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

Statements

Identifiers

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