(Q105118884)

English

(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4R,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one

chemical compound

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instance of

type of chemical entity

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subclass of

3,4,6,7-Tetrahydroxy-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one

1 reference

based on heuristic

inferred from SMILES

(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1R)-1-[(2R,4R)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one

1 reference

based on heuristic

inferred from SMILES

mass

508.340003876 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2S,4S,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₈O₇

0 references

canonical SMILES

O=C1CC(C(C)C2OC(O)CC(C2)C(C)C)C3(C)CCC4C(C(O)C(O)C5C(O)C(O)CCC45C)C13

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isomeric SMILES

CC(C)[C@H]1C[C@@H](O)O[C@@H]([C@@H](C)[C@H]2CC(=O)[C@@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)C1

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found in taxon

Haliclona

1 reference

stated in

Haliclostanone sulfate and halistanol sulfate from an Indo-Pacific Haliclona sponge

Identifiers

InChI

InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15+,16-,17+,18+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1

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InChIKey

IRHVLQMEQPABHG-ZPCNDTDRSA-N

0 references

2 references

26 December 2021

matched by identifier from

InChIKey

IRHVLQMEQPABHG-ZPCNDTDRSA-N

1 reference

(Q105118884)

(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4R,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one

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