This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Ac-Phe-Ser-Thr(1)-Tyr-Lys(2)-Tyr-Pro-Ser-Asp(1)-Phe-Glu(OMe)-Asp(2)-Phe-OH

PubChem CID: 155801661

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 569.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 120.0
Isotope Atom Count 0.0
Molecular Complexity 3540.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (2S)-2-[[(1S,4S,7S,10S,18S,21S,27S,30S,36R,37S,40S)-37-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-benzyl-30-(hydroxymethyl)-21,40-bis[(4-hydroxyphenyl)methyl]-7-(3-methoxy-3-oxopropyl)-36-methyl-2,5,8,12,19,22,28,31,34,38,41-undecaoxo-35-oxa-3,6,9,13,20,23,29,32,39,42-decazatricyclo[16.14.10.023,27]dotetracontane-10-carbonyl]amino]-3-phenylpropanoic acid
Prediction Hob 0.0
Xlogp 1.5
Molecular Formula C82H100N14O24
Prediction Swissadme 0.0
Inchi Key BNCSFXKJMAWFSD-FBBTTXGWSA-N
Fcsp3 0.4268292682926829
Logs -2.425
Rotatable Bond Count 24.0
Logd 0.726
Compound Name Ac-Phe-Ser-Thr(1)-Tyr-Lys(2)-Tyr-Pro-Ser-Asp(1)-Phe-Glu(OMe)-Asp(2)-Phe-OH
Prediction Hob Swissadme 0.0
Exact Mass 1664.7
Formal Charge 0.0
Monoisotopic Mass 1664.7
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1665.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -12.448011200000003
Inchi InChI=1S/C82H100N14O24/c1-45-69(95-78(113)64(44-98)93-72(107)56(84-46(2)99)36-47-16-7-4-8-17-47)80(115)90-58(38-50-24-28-52(100)29-25-50)74(109)85-54-22-13-14-34-83-66(102)41-59(75(110)92-62(82(117)118)40-49-20-11-6-12-21-49)88-71(106)55(32-33-67(103)119-3)86-73(108)57(37-48-18-9-5-10-19-48)87-76(111)60(42-68(104)120-45)89-77(112)63(43-97)94-79(114)65-23-15-35-96(65)81(116)61(91-70(54)105)39-51-26-30-53(101)31-27-51/h4-12,16-21,24-31,45,54-65,69,97-98,100-101H,13-15,22-23,32-44H2,1-3H3,(H,83,102)(H,84,99)(H,85,109)(H,86,108)(H,87,111)(H,88,106)(H,89,112)(H,90,115)(H,91,105)(H,92,110)(H,93,107)(H,94,114)(H,95,113)(H,117,118)/t45-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,69+/m1/s1
Smiles C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O1)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CO)CC5=CC=CC=C5)CCC(=O)OC)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)CC7=CC=C(C=C7)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)C
Nring 8.0
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
Back to Browse   Back to Home