(1R,2R,4R,6R,7S,9S,10R,11R)-6-[(2S,5S)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
PubChem CID: 118711056
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| Compound Synonyms | CHEMBL3325616 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4R,6R,7S,9S,10R,11R)-6-[(2S,5S)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C28H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPNORPSEFICROH-RNLXBHHTSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.657 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.689 |
| Compound Name | (1R,2R,4R,6R,7S,9S,10R,11R)-6-[(2S,5S)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6087456000000016 |
| Inchi | InChI=1S/C28H36O8/c1-24(2)16(30)8-9-25(3)20-15(29)12-26(4)14(13-10-18(33-6)35-23(13)34-7)11-17-28(26,36-17)27(20,5)22(32)19(31)21(24)25/h8-10,14-15,17-18,20,23,29,31H,11-12H2,1-7H3/t14-,15-,17+,18-,20+,23-,25+,26-,27-,28+/m0/s1 |
| Smiles | C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=C[C@H](O[C@@H]6OC)OC)C)O)(C)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Walsura Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients