CHEBI:181651 - (5R,9S,12S,13S,14R,20S,23R,24S,25S)-12,17-Bis[(2S)-butan-2-yl]-13-hydroxy-20-[(1R)-1-hydroxyethyl]-23-[(2S,3S,4R)-3-hydroxy-4-methylheptan-2-yl]-25-methoxy-5,9,14,24-tetramethyl-16,22-dioxa-3,7,28-trithia-11,19,30,31,32-pentazatetracyclo[25.2.1.12,5.16,9]dotriaconta-1(29),2(32),6(31),27(30)-tetraene-10,15,18,21-tetrone

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ChEBI Name (5R,9S,12S,13S,14R,20S,23R,24S,25S)-12,17-Bis[(2S)-butan-2-yl]-13-hydroxy-20-[(1R)-1-hydroxyethyl]-23-[(2S,3S,4R)-3-hydroxy-4-methylheptan-2-yl]-25-methoxy-5,9,14,24-tetramethyl-16,22-dioxa-3,7,28-trithia-11,19,30,31,32-pentazatetracyclo[25.2.1.12,5.16,9]dotriaconta-1(29),2(32),6(31),27(30)-tetraene-10,15,18,21-tetrone
ChEBI ID CHEBI:181651
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H73N5O10S3
Net Charge 0
Average Mass 940.280
Monoisotopic Mass 939.45196
InChI InChI=1S/C45H73N5O10S3/c1-14-17-24(6)34(52)26(8)37-25(7)30(58-13)18-31-46-29(19-61-31)39-49-45(12,21-62-39)43-50-44(11,20-63-43)42(57)48-32(22(4)15-2)35(53)27(9)40(55)59-36(23(5)16-3)38(54)47-33(28(10)51)41(56)60-37/h19,22-28,30,32-37,51-53H,14-18,20-21H2,1-13H3,(H,47,54)(H,48,57)/t22-,23-,24+,25-,26-,27+,28+,30-,32-,33-,34-,35-,36?,37-,44+,45+/m0/s1
InChIKey KNGPFNUOXXLKCN-KKCRFZLHSA-N
SMILES S1C[C@]2(N=C1[C@@]3(N=C(SC3)C=4N=C(SC4)C[C@H](OC)[C@@H]([C@](OC(=O)[C@@](NC(=O)C(OC(=O)[C@@H]([C@H](O)[C@@](NC2=O)([C@H](CC)C)[H])C)[C@H](CC)C)([C@H](O)C)[H])([C@H]([C@@H](O)[C@@H](CCC)C)C)[H])C)C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (5R,9S,12S,13S,14R,20S,23R,24S,25S)-12,17-Bis[(2S)-butan-2-yl]-13-hydroxy-20-[(1R)-1-hydroxyethyl]-23-[(2S,3S,4R)-3-hydroxy-4-methylheptan-2-yl]-25-methoxy-5,9,14,24-tetramethyl-16,22-dioxa-3,7,28-trithia-11,19,30,31,32-pentazatetracyclo[25.2.1.12,5.16,9]dotriaconta-1(29),2(32),6(31),27(30)-tetraene-10,15,18,21-tetrone (CHEBI:181651) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(5R,9S,12S,13S,14R,20S,23R,24S,25S)-12,17-bis[(2S)-butan-2-yl]-13-hydroxy-20-[(1R)-1-hydroxyethyl]-23-[(2S,3S,4R)-3-hydroxy-4-methylheptan-2-yl]-25-methoxy-5,9,14,24-tetramethyl-16,22-dioxa-3,7,28-trithia-11,19,30,31,32-pentazatetracyclo[25.2.1.12,5.16,9]dotriaconta-1(29),2(32),6(31),27(30)-tetraene-10,15,18,21-tetrone
Manual Xref Database
78440140 ChemSpider
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