pinensin A

More details:

• Systematic name

  L-Histidyl-N-[(2Z)-1-{[(2S)-1-{[(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-29,32-di[(2S)-2-butanyl]-13-(2-carboxyethyl)-26-{[(1S)-1-carboxyethyl]carbamoyl}-16,19-bis(carboxymet hyl)-35,38-diethylidene-7-(1H-imidazol-5-ylmethyl)-4-isobutyl-47-isopropyl-23,43,50-trimethyl-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49 ,52-pentadecaazabicyclo[20.18.12]dopentacont-44-yl]amino}-3-(1H-imidazol-5-yl)-1-oxo-2-propanyl]amino}-1-oxo-2-buten-2-yl]-L-prolinamide

• SMILES

  CC[C@H](C)[C@H]1C(=O)N[C@@H](CS[C@@H]([C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C)C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)/C(=C/C)/NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5cnc[nH]5)N)C)C(=O)N/C(=C\C)/C(=O)N/C(=C\C)/C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)CC(C)C)Cc6cnc[nH]6)CCC(=O)O)CC(=O)O)CC(=O)O)C)C(=O)N[C@@H](C)C(=O)O

• Std. InChi

  InChI=1S/C93H137N27O28S2/c1-16-43(10)70-88(142)114-62(84(138)103-46(13)93(147)148)36-149-47(14)72-90(144)112-61(31-68(126)127)82(136)111-60(30-67(124)125)81(135)108-56(23-24-66(122)123)75(129)98-35-65(121)104-58(28-50-33-96-39-100-50)80(134)109-57(26-41(6)7)79(133)113-63(85(139)106-53(18-3)76(130)105-55(20-5)78(132)116-71(44(11)17-2)89(143)117-70)37-150-48(15)73(91(145)115-69(42(8)9)87(141)102-45(12)74(128)118-72)119-83(137)59(29-51-34-97-40-101-51)110-77(131)54(19-4)107-86(140)64-22-21-25-120(64)92(146)52(94)27-49-32-95-38-99-49/h18-20,32-34,38-48,52,56-64,69-73H,16-17,21-31,35-37,94H2,1-15H3,(H,95,99)(H,96,100)(H,97,101)(H,98,129)(H,102,141)(H,103,138)(H,104,121)(H,105,130)(H,106,139)(H,107,140)(H,108,135)(H,109,134)(H,110,131)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,115,145)(H,116,132)(H,117,143)(H,118,128)(H,119,137)(H,122,123)(H,124,125)(H,126,127)(H,147,148)/b53-18-,54-19-,55-20-/t43-,44-,45-,46-,47+,48-,52-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73+/m0/s1

• Std. InChIKey

  XTTVRTRTRBWWOP-SKCHWBJJSA-N

• Cite this record

  CSID:35000188, http://www.chemspider.com/Chemical-Structure.35000188.html (accessed 15:32, Apr 23, 2024)