4,15,21-Trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19(34),20,22,29,32-dodecaene-16,20-diol
PubChem CID: 6325627
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,15,21-trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19(34),20,22,29,32-dodecaene-16,20-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C37H40N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVXUDJFUKQSSHZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -4.047 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.567 |
| Compound Name | 4,15,21-Trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19(34),20,22,29,32-dodecaene-16,20-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.284 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.668837756521741 |
| Inchi | InChI=1S/C37H40N2O7/c1-38-14-12-23-19-30(43-4)34(40)36-32(23)26(38)16-21-6-9-25(10-7-21)45-29-18-22(8-11-28(29)42-3)17-27-33-24(13-15-39(27)2)20-31(44-5)35(41)37(33)46-36/h6-11,18-20,26-27,40-41H,12-17H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients