(Q105131304)

English

(2R,8S,11S,15S,18S,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-22-[(2R)-butan-2-yl]-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),21(29)-triene-7,10,17,24-tetrone

chemical compound

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instance of

type of chemical entity

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subclass of

8-Benzyl-15,22-di(butan-2-yl)-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),21(29)-triene-7,10,17,24-tetrone

1 reference

based on heuristic

inferred from SMILES

(2S,8R,11R,15S,18R,22S,25S,26R)-8-benzyl-10,17,24-trihydroxy-26-methyl-15,22-bis(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,14(30),16,21(29),23-hexaen-7-one

1 reference

based on heuristic

inferred from SMILES

mass

723.323659668 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2S,8R,11R,15S,18R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-22-[(2R)-butan-2-yl]-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),21(29)-triene-7,10,17,24-tetrone

1 reference

based on heuristic

inferred from InChI

(2S,8R,11R,15S,18R,22S,25S,26R)-8-benzyl-15,22-bis[(2S)-butan-2-yl]-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),21(29)-triene-7,10,17,24-tetrone

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₆H₄₉N₇O₅S₂

0 references

canonical SMILES

CCC(C)C1NC(=O)C2CSC(=N2)C(C(C)CC)NC(=O)C2N=C(OC2C)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C2CSC1=N2

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isomeric SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CSC(=N2)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CSC1=N2

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found in taxon

Lissoclinum patella

1 reference

stated in

Structure Determination and MSn Analysis of Two New Lissoclinamides Isolated from the Indo–Pacific Ascidian Lissoclinum patella: NOE Restrained Molecular Dynamics Confirms the Absolute Stereochemistry Derived by Degradative Methods

Identifiers

InChI

InChI=1S/C36H49N7O5S2/c1-6-19(3)27-34-38-24(17-49-34)30(44)37-23(16-22-12-9-8-10-13-22)36(47)43-15-11-14-26(43)33-42-29(21(5)48-33)32(46)41-28(20(4)7-2)35-39-25(18-50-35)31(45)40-27/h8-10,12-13,19-21,23-29H,6-7,11,14-18H2,1-5H3,(H,37,44)(H,40,45)(H,41,46)/t19-,20+,21+,23-,24+,25+,26+,27-,28-,29-/m0/s1

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InChIKey

JMDXIJWOYKHTDI-CREIYDDUSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JMDXIJWOYKHTDI-CREIYDDUSA-N

(Q105131304)

(2R,8S,11S,15S,18S,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-22-[(2R)-butan-2-yl]-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),21(29)-triene-7,10,17,24-tetrone

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Identifiers

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