(Q104915984)

English

(5S,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

chemical compound

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instance of

type of chemical entity

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subclass of

(5R,9R,10R,13S,14S,17S)-17-[(2R,3S)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from SMILES

17-[5-(1,2-Dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from SMILES

(10R,14S,17S)-17-[(3R,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from SMILES

mass

488.350174636 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(13alpha,14beta,17alpha,20S,21R,23R,24R)-21,23-Epoxy-21,24,25-trihydroxylanosta-7-ene-3-one

1 reference

based on heuristic

inferred from InChI

(5R,9S,10R,13S,14S,17S)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from InChI

(5R,9R,10R,13S,14S,17S)-17-[(2R,3R,5S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₈O₅

0 references

canonical SMILES

O=C1CCC2(C)C3C(=CCC2C1(C)C)C4(C)CCC(C5CC(OC5O)C(O)C(O)(C)C)C4(C)CC3

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isomeric SMILES

CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC=C1[C@@H]2CC[C@@]2(C)[C@H]([C@@H]3C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]3O)CC[C@]12C

0 references

found in taxon

Samadera indica

1 reference

stated in

The natural occurrence of melianodiol and its diacetate in Samadera madagascariensis(simaroubaceae): model experiments on melianodiol directed towards simarolide

Identifiers

InChI

InChI=1S/C30H48O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-22,24-25,32-34H,9-16H2,1-7H3/t17-,18-,19-,21+,22+,24+,25-,28+,29-,30+/m0/s1

0 references

InChIKey

AOVNJUKMQOLLCG-ZUPCZWLRSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AOVNJUKMQOLLCG-ZUPCZWLRSA-N

(Q104915984)

(5S,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

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