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Substance Name: L-Proline, N-(10,12-dimethyl-1-oxotetradecyl)-(4R,5R)-4,5-dihydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-glutaminyl-3-hydroxy-, cyclic (6>1)-peptide, 4-ester with b-alanine, monohydrochloride, trans-
RN: 138661-18-4
InChIKey: IUJKTRPPNXFQPH-UHFFFAOYSA-N

Molecular Formula

  • C53-H85-N9-O18.Cl-H

Molecular Weight

  • 1172.7604
 
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Names and Synonyms

  • L-Proline, N-(10,12-dimethyl-1-oxotetradecyl)-(4R,5R)-4,5-dihydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-glutaminyl-3-hydroxy-, cyclic (6>1)-peptide, 4-ester with b-alanine, monohydrochloride, trans-

Registry Numbers

CAS Registry Number

  • 138661-18-4

System Generated Number

  • 0138661184

Molecular Formulas

Molecular Formula

  • C53-H85-N9-O18.Cl-H

Molecular Formula Fragments

  • C53-H85-N9-O18
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C53H85N9O18.ClH/c1-5-27(2)22-28(3)12-10-8-6-7-9-11-13-39(69)56-33-24-37(67)49(75)60-51(77)44-35(65)19-21-61(44)53(79)42(36(66)25-38(55)68)58-50(76)43(46(72)45(71)30-14-16-32(17-15-30)80-40(70)18-20-54)59-48(74)34-23-31(64)26-62(34)52(78)41(29(4)63)57-47(33)73;/h14-17,27-29,31,33-37,41-46,49,63-67,71-72,75H,5-13,18-26,54H2,1-4H3,(H2,55,68)(H,56,69)(H,57,73)(H,58,76)(H,59,74)(H,60,77);1H

InChIKey

IUJKTRPPNXFQPH-UHFFFAOYSA-N

Smiles

CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(c4ccc(cc4)OC(=O)CCN)O)O)C(CC(=O)N)O)O)O)O.Cl