dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,26,28,30,32,34-nonaene-16,27-dicarboxylate
PubChem CID: 155568801
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4591538 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,26,28,30,32,34-nonaene-16,27-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C44H48N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFLBPPPLGIAXPA-ATPAGDLWSA-N |
| Fcsp3 | 0.5681818181818182 |
| Logs | -3.502 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.495 |
| Compound Name | dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,26,28,30,32,34-nonaene-16,27-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 792.337 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 792.337 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 792.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.554496648275862 |
| Inchi | InChI=1S/C44H48N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-16,27,29,32,35-36,39-40,45,49-50H,7-12,17-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@@H]5[C@H]2O5)C6=C(N3)C=C7C(=C6)[C@@H]8[C@H](O7)[C@H]([C@]9(C=C(C1=NC2=C(C(=C(C=C2[C@]11[C@H]9N8CC1)O)OC)OC)C(=O)OC)CC)O)C(=O)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients