dimethyl (2R,6R,12S,16R,25S,26S,27S,38R,41R,42R)-27-ethyl-26,35-dihydroxy-33,34-dimethoxy-13,24-dioxa-1,9,20,31-tetrazadodecacyclo[25.13.1.16,9.02,25.03,23.05,21.06,19.012,16.030,38.032,37.038,41.016,42]dotetraconta-3,5(21),18,22,29,32,34,36-octaene-18,29-dicarboxylate
PubChem CID: 137644841
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| Compound Synonyms | CHEMBL4087281 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | dimethyl (2R,6R,12S,16R,25S,26S,27S,38R,41R,42R)-27-ethyl-26,35-dihydroxy-33,34-dimethoxy-13,24-dioxa-1,9,20,31-tetrazadodecacyclo[25.13.1.16,9.02,25.03,23.05,21.06,19.012,16.030,38.032,37.038,41.016,42]dotetraconta-3,5(21),18,22,29,32,34,36-octaene-18,29-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C44H50N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZIFGRBPXXNJFG-FIWQTGPKSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.859 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.776 |
| Compound Name | dimethyl (2R,6R,12S,16R,25S,26S,27S,38R,41R,42R)-27-ethyl-26,35-dihydroxy-33,34-dimethoxy-13,24-dioxa-1,9,20,31-tetrazadodecacyclo[25.13.1.16,9.02,25.03,23.05,21.06,19.012,16.030,38.032,37.038,41.016,42]dotetraconta-3,5(21),18,22,29,32,34,36-octaene-18,29-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.353 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.353 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 794.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6266958482758636 |
| Inchi | InChI=1S/C44H50N4O10/c1-6-41-18-21(37(51)55-4)35-44(24-16-26(49)31(53-2)32(54-3)29(24)46-35)9-13-48(40(41)44)30-20-15-23-25(17-27(20)58-33(30)36(41)50)45-34-22(38(52)56-5)19-42-10-14-57-28(42)7-11-47-12-8-43(23,34)39(42)47/h15-17,28,30,33,36,39-40,45-46,49-50H,6-14,18-19H2,1-5H3/t28-,30+,33-,36+,39-,40-,41+,42+,43-,44-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@]2(CCO[C@H]2CC1)CC(=C9N7)C(=O)OC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients