(5R,6R)-6,11-dihydroxy-5,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19-heptaen-13-one
PubChem CID: 5324510
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,6R)-6,11-dihydroxy-5,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19-heptaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C24H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEGGPFLVYOINNT-DHIUTWEWSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.237 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.359 |
| Compound Name | (5R,6R)-6,11-dihydroxy-5,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19-heptaen-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 456.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1222592787878805 |
| Inchi | InChI=1S/C24H24O9/c1-24(2)23(27)22(30-5)19-15(33-24)7-11(25)18-20(26)17-10-6-13(28-3)14(29-4)8-12(10)31-9-16(17)32-21(18)19/h6-8,22-23,25,27H,9H2,1-5H3/t22-,23-/m1/s1 |
| Smiles | CC1([C@@H]([C@@H](C2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Libanothamnus Occultus (Plant) Rel Props:Source_db:cmaup_ingredients