(1S,6R,19R,22R,28S,30S)-19-hydroxy-13,22,31,31-tetramethyl-19-(2-oxopropyl)-25-propan-2-yl-5,7,23,35-tetraoxanonacyclo[26.6.1.01,30.03,27.04,24.06,22.08,21.09,18.012,17]pentatriaconta-3,8(21),9(18),10,12,14,16,24,26-nonaen-20-one
PubChem CID: 57404390
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,6R,19R,22R,28S,30S)-19-hydroxy-13,22,31,31-tetramethyl-19-(2-oxopropyl)-25-propan-2-yl-5,7,23,35-tetraoxanonacyclo[26.6.1.01,30.03,27.04,24.06,22.08,21.09,18.012,17]pentatriaconta-3,8(21),9(18),10,12,14,16,24,26-nonaen-20-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C41H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSMFGPHUQWSIGM-RDFLCCBXSA-N |
| Fcsp3 | 0.5121951219512195 |
| Logs | -5.552 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.471 |
| Compound Name | (1S,6R,19R,22R,28S,30S)-19-hydroxy-13,22,31,31-tetramethyl-19-(2-oxopropyl)-25-propan-2-yl-5,7,23,35-tetraoxanonacyclo[26.6.1.01,30.03,27.04,24.06,22.08,21.09,18.012,17]pentatriaconta-3,8(21),9(18),10,12,14,16,24,26-nonaen-20-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 648.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.554301866666668 |
| Inchi | InChI=1S/C41H44O7/c1-20(2)26-16-27-28(19-40-15-9-14-38(5,6)30(40)17-29(27)47-40)34-35(26)48-39(7)32-33(45-37(39)46-34)25-13-12-23-21(3)10-8-11-24(23)31(25)41(44,36(32)43)18-22(4)42/h8,10-13,16,20,29-30,37,44H,9,14-15,17-19H2,1-7H3/t29-,30-,37+,39+,40-,41+/m0/s1 |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)[C@@](C(=O)C4=C3O[C@H]5[C@@]4(OC6=C(C=C7[C@@H]8C[C@@H]9[C@](O8)(CCCC9(C)C)CC7=C6O5)C(C)C)C)(CC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients