(1R,18S,33S)-20,25-dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,19,21,24,26,31-dodecaene
PubChem CID: 163020587
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 61.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,18S,33S)-20,25-dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,19,21,24,26,31-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C34H34N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQSMHQHVINQAFK-SRYFTIFFSA-N |
| Fcsp3 | 0.3235294117647059 |
| Logs | -6.268 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.805 |
| Compound Name | (1R,18S,33S)-20,25-dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,19,21,24,26,31-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.499567200000003 |
| Inchi | InChI=1S/C34H34N2O4/c1-37-27-17-24-11-13-36-30-15-21-6-8-25(9-7-21)39-26-5-3-4-22(14-26)16-29-28-20-32(40-33(19-27)34(24)30)31(38-2)18-23(28)10-12-35-29/h3-9,14,17-20,24,29,34-35H,10-13,15-16H2,1-2H3/t24-,29+,34-/m0/s1 |
| Smiles | COC1=C[C@@H]2CCN=C3[C@H]2C(=C1)OC4=C(C=C5CCN[C@@H](C5=C4)CC6=CC(=CC=C6)OC7=CC=C(C3)C=C7)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients