(1R,5R,6S,9S,11S,14R,15S,18S,21R)-9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,22-dione
PubChem CID: 162879095
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,5R,6S,9S,11S,14R,15S,18S,21R)-9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,22-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCFVZZZXSIOSQB-HONPEXLGSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.196 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.854 |
| Compound Name | (1R,5R,6S,9S,11S,14R,15S,18S,21R)-9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,22-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.374603600000002 |
| Inchi | InChI=1S/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3/t19-,21+,22-,25-,26-,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@]12CC[C@@]3(C[C@@]1(C4=CC(=O)[C@@H]5[C@]6(CC[C@@H](C([C@H]6CC[C@]5([C@@]4(CC2)C)C)(C)C)O)C)OC3=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients