(1R,16S)-9-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21,25-triol
PubChem CID: 46849804
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,16S)-9-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21,25-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C35H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHKIRMGEDDVNBT-SXOMAYOGSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -3.941 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.871 |
| Compound Name | (1R,16S)-9-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21,25-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.371945455813956 |
| Inchi | InChI=1S/C35H36N2O6/c1-36-12-10-22-17-29(39)32-19-25(22)26(36)14-20-4-7-24(8-5-20)42-35-33-23(18-30(40)34(35)41-3)11-13-37(2)27(33)15-21-6-9-28(38)31(16-21)43-32/h4-9,16-19,26-27,38-40H,10-15H2,1-3H3/t26-,27+/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5OC)O)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tupistra Wattii (Plant) Rel Props:Source_db:cmaup_ingredients