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3-[(1S,4S,10S,13S,16S,19S,25S,31S,34S,42S)-13-(2-amino-2-oxoethyl)-19-[3-(diaminomethylideneamino)propyl]-25-[(4-hydroxyphenyl)methyl]-42-(3-methylbut-2-enyl)-31-(2-methylpropyl)-2,5,11,14,17,20,23,26,29,32-decaoxo-4-propan-2-yl-3,6,12,15,18,21,24,27,30,33,35-undecazapentacyclo[31.10.0.06,10.034,42.036,41]tritetraconta-36,38,40-trien-16-yl]propanoic acid

PubChem CID: 162888531

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Topological Polar Surface Area 450.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 89.0
Isotope Atom Count 0.0
Molecular Complexity 2670.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 3-[(1S,4S,10S,13S,16S,19S,25S,31S,34S,42S)-13-(2-amino-2-oxoethyl)-19-[3-(diaminomethylideneamino)propyl]-25-[(4-hydroxyphenyl)methyl]-42-(3-methylbut-2-enyl)-31-(2-methylpropyl)-2,5,11,14,17,20,23,26,29,32-decaoxo-4-propan-2-yl-3,6,12,15,18,21,24,27,30,33,35-undecazapentacyclo[31.10.0.06,10.034,42.036,41]tritetraconta-36,38,40-trien-16-yl]propanoic acid
Prediction Hob 0.0
Xlogp 0.8
Molecular Formula C60H85N15O14
Prediction Swissadme 0.0
Inchi Key VMYFCWSHTOSIJD-FXNALBBYSA-N
Fcsp3 0.55
Logs -2.725
Rotatable Bond Count 16.0
Logd 0.718
Compound Name 3-[(1S,4S,10S,13S,16S,19S,25S,31S,34S,42S)-13-(2-amino-2-oxoethyl)-19-[3-(diaminomethylideneamino)propyl]-25-[(4-hydroxyphenyl)methyl]-42-(3-methylbut-2-enyl)-31-(2-methylpropyl)-2,5,11,14,17,20,23,26,29,32-decaoxo-4-propan-2-yl-3,6,12,15,18,21,24,27,30,33,35-undecazapentacyclo[31.10.0.06,10.034,42.036,41]tritetraconta-36,38,40-trien-16-yl]propanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1239.64
Formal Charge 0.0
Monoisotopic Mass 1239.64
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 1240.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -9.387547480898874
Inchi InChI=1S/C60H85N15O14/c1-31(2)21-22-60-28-44-55(87)73-49(33(5)6)57(89)74-24-10-14-43(74)54(86)71-41(27-45(61)77)53(85)70-39(19-20-48(80)81)52(84)69-38(13-9-23-64-59(62)63)50(82)65-29-46(78)67-40(26-34-15-17-35(76)18-16-34)51(83)66-30-47(79)68-42(25-32(3)4)56(88)75(44)58(60)72-37-12-8-7-11-36(37)60/h7-8,11-12,15-18,21,32-33,38-44,49,58,72,76H,9-10,13-14,19-20,22-30H2,1-6H3,(H2,61,77)(H,65,82)(H,66,83)(H,67,78)(H,68,79)(H,69,84)(H,70,85)(H,71,86)(H,73,87)(H,80,81)(H4,62,63,64)/t38-,39-,40-,41-,42-,43-,44-,49-,58-,60-/m0/s1
Smiles CC(C)C[C@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2NC4=CC=CC=C43)CC=C(C)C)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CC6=CC=C(C=C6)O)CCCN=C(N)N)CCC(=O)O)CC(=O)N)C(C)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients
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