(11R,27R)-4,5,20,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.011,36.027,34]hexatriaconta-1(32),3(36),4,6,13(35),14,16,19(34),20,22,29(33),30-dodecaene
PubChem CID: 53486320
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015965581, AC-20212, AC-34429 |
|---|---|
| Topological Polar Surface Area | 61.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (11R,27R)-4,5,20,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.011,36.027,34]hexatriaconta-1(32),3(36),4,6,13(35),14,16,19(34),20,22,29(33),30-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C38H42N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQGUGZPPHKJXNZ-LOYHVIPDSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.188 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.966 |
| Compound Name | (11R,27R)-4,5,20,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.011,36.027,34]hexatriaconta-1(32),3(36),4,6,13(35),14,16,19(34),20,22,29(33),30-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.019011356521741 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-16-14-25-21-32(42-4)36(44-6)38-33(25)29(39)19-23-10-12-27(13-11-23)45-37-34-26(22-31(41-3)35(37)43-5)15-17-40(2)30(34)20-24-8-7-9-28(18-24)46-38/h7-13,18,21-22,29-30H,14-17,19-20H2,1-6H3/t29-,30-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=CC=C7)O3)N(CCC6=CC(=C5OC)OC)C)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cyclea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cyclea Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heracleum Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Source_db:cmaup_ingredients