(1S,2R,4R,5Z,12R,13S,16Z)-25-[(1R)-8-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
PubChem CID: 10793134
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 74.8 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,4R,5Z,12R,13S,16Z)-25-[(1R)-8-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C36H48N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJELLHGOXQWTHX-OJSFGXGWSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -2.665 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.607 |
| Compound Name | (1S,2R,4R,5Z,12R,13S,16Z)-25-[(1R)-8-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.378 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 568.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.30676862857143 |
| Inchi | InChI=1S/C36H48N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h1,4,7,11-14,23,25,29,32,34,37-38,41-42H,2-3,5-6,8-10,15-22,24H2/b4-1-,12-7-/t25-,29-,32+,34+,35-,36-/m0/s1 |
| Smiles | C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)[C@@H]6C7=C(CCN6)C8=C(N7)C(=CC=C8)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients