(11R,26R)-4,5,19,20-tetramethoxy-10-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene
PubChem CID: 21582963
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (11R,26R)-4,5,19,20-tetramethoxy-10-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C37H40N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYKGNXPEWXZKGA-FQLXRVMXSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -5.874 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.84 |
| Compound Name | (11R,26R)-4,5,19,20-tetramethoxy-10-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.6508236666666685 |
| Inchi | InChI=1S/C37H40N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-8-12-26(13-9-23)44-36-32-24(20-30(40-2)34(36)42-4)14-16-38-28(32)18-22-6-10-27(45-37)11-7-22/h6-13,20-21,28-29,38H,14-19H2,1-5H3/t28-,29-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)NCCC6=CC(=C5OC)OC)OC)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Satureioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agathosma Bisulca (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Brickellia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Horsfieldia Iryaghedhi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hymenoxys Ivesiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Maytenus Octogona (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Medicago Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Passiflora Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Source_db:cmaup_ingredients