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[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate

PubChem CID: 16216753

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Topological Polar Surface Area 158.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1300.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C32H44O9
Prediction Swissadme 0.0
Inchi Key SGUCHYFOTGXDTG-IEPPCUIASA-N
Fcsp3 0.6875
Logs -4.524
Rotatable Bond Count 6.0
Logd 1.701
Compound Name [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 572.299
Formal Charge 0.0
Monoisotopic Mass 572.299
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 572.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -4.342909000000003
Inchi InChI=1S/C32H44O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-13,18-19,21,24-25,34-36,40H,14-15H2,1-9H3/b11-10+/t18-,19+,21-,24+,25+,29+,30-,31-,32+/m1/s1
Smiles CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3C=C(C(=O)C4(C)C)O)O)C)C)C)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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