dimethyl (17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.01,5.06,15.09,14.018,27.021,26]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate
PubChem CID: 5321015
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | dimethyl (17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.01,5.06,15.09,14.018,27.021,26]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C31H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKMQEXKAMXHKQU-YVWBODOZSA-N |
| Fcsp3 | 0.2580645161290322 |
| Logs | -3.699 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.186 |
| Compound Name | dimethyl (17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.01,5.06,15.09,14.018,27.021,26]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9406182097560984 |
| Inchi | InChI=1S/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21?,26-,31?/m0/s1 |
| Smiles | CC1(C23[C@H](C4=C(O2)C5=CC=CC=C5C(=C4C(=O)OC)O)OC6=C(C3C(=O)O1)C(=C(C7=CC=CC=C76)O)C(=O)OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients