(Q105000048)

English

(5S,8S,9S,10R,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

chemical compound

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instance of

type of chemical entity

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subclass of

1-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-3a,3b,6,6,9a-pentamethyl-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

1 reference

based on heuristic

inferred from SMILES

(3aR,3bS,9aR)-1-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-3a,3b,6,6,9a-pentamethyl-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

1 reference

based on heuristic

inferred from SMILES

mass

456.360345396 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3aR,3bS,5aR,9aR,9bS)-1-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-3a,3b,6,6,9a-pentamethyl-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(5S,8R,9R,10S,14S)-17-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₈O₃

0 references

canonical SMILES

O=C1CCC2(C)C(CCC3(C)C2CCC4=C(CCC43C)C(C)CC(O)C5OC5(C)C)C1(C)C

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isomeric SMILES

C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)C(=O)CC[C@@]43C)[C@@]2(C)CC1

0 references

found in taxon

Alisma plantago-aquatica

2 references

stated in

Terpenoids of Alisma orientale rhizome and the crude drug alismatis rhizoma

stated in

Crude Drugs from Aquatic Plants. II. On the Constituents of the Rhizome of Alisma orientale JUZEP. Originating from Japan, Taiwan, and China. Absolute Stereostructures of 11-Deoxyalisols B and B 23-Acetate.

Identifiers

InChI

InChI=1S/C30H48O3/c1-18(17-21(31)25-27(4,5)33-25)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31H,9-17H2,1-8H3/t18-,21+,22-,23+,25-,28+,29+,30+/m1/s1

0 references

InChIKey

FRARORPBMYOKKW-QQOIBKFYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FRARORPBMYOKKW-QQOIBKFYSA-N

(Q105000048)

(5S,8S,9S,10R,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

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