(Q110185795)

English

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

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

24,26-dimethyl-26,27-cyclocholestane steroid

1 reference

based on heuristic

inferred from SMILES

mass

458.339609952 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₆O₄

0 references

canonical SMILES

O=C1CCC2(C)C(C1)CCC3C4CCC(C5(OC5)C(O)CC(C)C6CC6C)C4(C)C(O)CC32

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isomeric SMILES

C[C@@H]1C[C@@H]1[C@H](C)C[C@@H](O)[C@@]1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)CO1

0 references

found in taxon

Xestospongia

2 references

stated in

Marine Natural Products. XXXVII. Aragusteroketals A and C, Two Novel Cytotoxic Steroids from a Marine Sponge of Xestospongia sp.

stated in

Aragusterol a: A potent antitumor marine steroid from the okinawan sponge of the genus, Xestospongia

Neopetrosia chaliniformis

1 reference

stated in

Mechanism of action of aragusterol a (YTA0040), a potent anti-tumor marine steroid targeting the G(1) phase of the cell cycle.

Xestospongia bergquistia

1 reference

stated in

Mechanism of action of aragusterol a (YTA0040), a potent anti-tumor marine steroid targeting the G(1) phase of the cell cycle.

Identifiers

InChI

InChI=1S/C29H46O4/c1-16-11-21(16)17(2)12-26(32)29(15-33-29)24-8-7-22-20-6-5-18-13-19(30)9-10-27(18,3)23(20)14-25(31)28(22,24)4/h16-18,20-26,31-32H,5-15H2,1-4H3/t16-,17-,18+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+/m1/s1

0 references

InChIKey

YCRWRXLGZMMTJD-VKDXPLLGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YCRWRXLGZMMTJD-VKDXPLLGSA-N

1 reference

(Q110185795)

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

Statements

Identifiers

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