(Q105111387)

English

(5S,8R,9S,10S,12R,13S,14S,17S)-17-[(2S,3R,5R)-1-Chloro-2,3-dihydroxy-5-[(1S,2R)-2-methylcyclopropyl]hexan-2-yl]-12-hydroxy-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

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mass

494.316287664 dalton

1 reference

1 reference

inferred from InChIKey

chemical formula

C₂₉H₄₇ClO₄

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canonical SMILES

O=C1CCC2(C)C(C1)CCC3C4CCC(C(O)(CCl)C(O)CC(C)C5CC5C)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@](O)(CCl)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C

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found in taxon

Xestospongia

2 references

stated in

Aragusterol C: a novel halogenated marine steroid from an Okinawan sponge, Xestospongia sp., possessing potent antitumor activity

stated in

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

Identifiers

InChI

InChI=1S/C29H47ClO4/c1-16-11-21(16)17(2)12-26(33)29(34,15-30)24-8-7-22-20-6-5-18-13-19(31)9-10-27(18,3)23(20)14-25(32)28(22,24)4/h16-18,20-26,32-34H,5-15H2,1-4H3/t16-,17-,18+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+/m1/s1

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InChIKey

IDJFQGHMTPJXRG-VKDXPLLGSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IDJFQGHMTPJXRG-VKDXPLLGSA-N

1 reference

(Q105111387)

(5S,8R,9S,10S,12R,13S,14S,17S)-17-[(2S,3R,5R)-1-Chloro-2,3-dihydroxy-5-[(1S,2R)-2-methylcyclopropyl]hexan-2-yl]-12-hydroxy-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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