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.

N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(1R,18S,28S,30S)-21-ethylidene-9,30-dihydroxy-18-[(1S)-1-hydroxyethyl]-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide

PubChem CID: 163019553

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 552.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 82.0
Isotope Atom Count 0.0
Molecular Complexity 2470.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(1R,18S,28S,30S)-21-ethylidene-9,30-dihydroxy-18-[(1S)-1-hydroxyethyl]-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
Prediction Hob 0.0
Xlogp 3.9
Molecular Formula C51H45N13O12S6
Prediction Swissadme 0.0
Inchi Key FPTCMHOCGKKRGQ-WYOWUDGCSA-N
Fcsp3 0.2549019607843137
Logs -3.236
Rotatable Bond Count 5.0
Logd 2.616
Compound Name N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(1R,18S,28S,30S)-21-ethylidene-9,30-dihydroxy-18-[(1S)-1-hydroxyethyl]-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
Prediction Hob Swissadme 0.0
Exact Mass 1223.16
Formal Charge 0.0
Monoisotopic Mass 1223.16
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1224.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -11.532068009756099
Inchi InChI=1S/C51H45N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,19-20,25,31,33,36,54,65-67H,10-11,17H2,1-4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/t19-,20-,25-,31+,33-,36-/m0/s1
Smiles CC=C1C2=NC(=CS2)C(=O)N[C@H]3C[C@@H](C(=O)OCC4=C5C(=C(C(=O)SC[C@H](C6=NC(=CS6)C7=NC(=C(C=C7C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@H](C)O)O)C9=NC(=CS9)C(=O)N[C@@H](C)C(=O)N)NC(=O)C1=CSC3=N1)NC5=CC=C4)C)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home