(1R,17S,18R,27S)-5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one
PubChem CID: 5318992
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,17S,18R,27S)-5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C45H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUNNUKJWKPJUCQ-CTZJLRLMSA-N |
| Fcsp3 | 0.3111111111111111 |
| Logs | -2.502 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.963 |
| Compound Name | (1R,17S,18R,27S)-5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 728.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.27368448888889 |
| Inchi | InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3/t39-,40-,43?,44+,45-/m1/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)O[C@]3([C@@H](C2=O)[C@H]4C5=C(C=C(C=C5)O)OC6[C@]4(O3)C7=C(O6)C(=C(C=C7)O)CC=C(C)C)C8=CC(=C(C=C8)O)CC=C(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients