(1S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),3,14,16(20),21-pentaen-9-one
PubChem CID: 162965011
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),3,14,16(20),21-pentaen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C32H28N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPVCSDKMUZPMPD-LNMMVMNESA-N |
| Fcsp3 | 0.3125 |
| Logs | -4.607 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.356 |
| Compound Name | (1S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),3,14,16(20),21-pentaen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.185 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.104065542857145 |
| Inchi | InChI=1S/C32H28N2O8/c1-37-19-12-11-18(14-20(19)38-2)32-25(17-8-5-4-6-9-17)24-29(33-23-10-7-13-34(23)30(24)35)31(32,36)26-21(42-32)15-22-27(28(26)39-3)41-16-40-22/h4-6,8-9,11-12,14-15,25,36H,7,10,13,16H2,1-3H3/t25-,31+,32+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@]23[C@@H](C4=C([C@]2(C5=C(C6=C(C=C5O3)OCO6)OC)O)N=C7CCCN7C4=O)C8=CC=CC=C8)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients