Myrtucommulone D
PubChem CID: 44587063
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| Compound Synonyms | Myrtucommulone D, (4aS,8R,14S,14aR)-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno(2,3-a)xanthene-3,9,11-trione, (4aS,8R,14S,14aR)-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione, CHEMBL444217, 126221-82-7 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,8R,14S,14aR)-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C38H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHILVBADXLEDOF-HIYQAEMOSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.798 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.146 |
| Compound Name | Myrtucommulone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 652.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.957883085106386 |
| Inchi | InChI=1S/C38H52O9/c1-15(2)18-20-26(40)23(25(39)17(5)6)28-21(27(20)46-31-22(18)29(41)34(7,8)32(43)36(31,11)12)19(16(3)4)24-30(42)35(9,10)33(44)37(13,14)38(24,45)47-28/h15-19,24,30,40,42,45H,1-14H3/t18-,19-,24-,30?,38+/m1/s1 |
| Smiles | CC(C)[C@H]1[C@@H]2C(C(C(=O)C([C@]2(OC3=C(C(=C4[C@H](C5=C(C(C(=O)C(C5=O)(C)C)(C)C)OC4=C13)C(C)C)O)C(=O)C(C)C)O)(C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Scabrida (Plant) Rel Props:Source_db:npass_chem_all