(Q76393594)

English

{(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl} 2-({(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl}sulfanyl)acetate

group of stereoisomers

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Statements

instance of

type of chemical entity

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subclass of

chemical compound

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mass

517.322579984 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

retapamulin

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based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₇NO₄S

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canonical SMILES

CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CC5CCC(C4)N5C)C

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isomeric SMILES

C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C)C

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Identifiers

InChI

InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22?,24-,26+,27+,28-,29+,30+/m1/s1

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InChIKey

STZYTFJPGGDRJD-FJJJPKKESA-N

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mapping relation type

exact match

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stated in

ChEBI release 2022-06-13

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Human Metabolome Database ID

HMDB0015386

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based on heuristic

inferred from InChIKey

Probes And Drugs ID

PD118245

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(Q76393594)

{(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl} 2-({(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl}sulfanyl)acetate

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