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.

[(2S)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

PubChem CID: 162894939

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 364.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 82.0
Isotope Atom Count 0.0
Molecular Complexity 2250.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(2S)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Prediction Hob 0.0
Xlogp 4.4
Molecular Formula C56H77N7O18S
Prediction Swissadme 0.0
Inchi Key MPCIPLGLKBYIIR-VVJXOVRISA-N
Fcsp3 0.5357142857142857
Logs -1.446
Rotatable Bond Count 21.0
Logd 1.636
Compound Name [(2S)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Prediction Hob Swissadme 0.0
Exact Mass 1167.5
Formal Charge 0.0
Monoisotopic Mass 1167.5
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 1168.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -9.904685024390242
Inchi InChI=1S/C56H77N7O18S/c1-9-31(3)46-56(74)81-33(5)47(61-50(68)41(26-18-35-13-21-38(65)22-14-35)57-52(70)44(79-8)30-80-82(75,76)77)53(71)58-40(25-17-34-11-19-37(64)20-12-34)49(67)59-42-27-28-45(66)63(54(42)72)48(32(4)10-2)55(73)62(6)43(51(69)60-46)29-36-15-23-39(78-7)24-16-36/h11-16,19-24,31-33,40-48,64-66H,9-10,17-18,25-30H2,1-8H3,(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,68)(H,75,76,77)/t31-,32+,33+,40-,41-,42-,43-,44-,45+,46-,47-,48-/m0/s1
Smiles CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)[C@H](C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](CCC5=CC=C(C=C5)O)NC(=O)[C@H](COS(=O)(=O)O)OC)C
Nring 5.0
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