(1S,14S)-20-methoxy-15,30-dimethyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaene-9,25-diol
PubChem CID: 90473329
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14S)-20-methoxy-15,30-dimethyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaene-9,25-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C35H34N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYGYFDDOHBCDFF-DQEYMECFSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -3.014 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.515 |
| Compound Name | (1S,14S)-20-methoxy-15,30-dimethyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaene-9,25-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.242 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 578.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.334246255813957 |
| Inchi | InChI=1S/C35H34N2O6/c1-36-12-10-21-17-27(39)32-34-30(21)24(36)14-19-4-7-23(8-5-19)41-28-16-20(6-9-26(28)38)15-25-31-22(11-13-37(25)2)18-29(40-3)33(43-34)35(31)42-32/h4-9,16-18,24-25,38-39H,10-15H2,1-3H3/t24-,25-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients