(1S,4S,11R,12R)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one
PubChem CID: 162972309
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4S,11R,12R)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C31H28N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWDLLQLHQSNDOV-QZIZTPMKSA-N |
| Fcsp3 | 0.3225806451612903 |
| Logs | -4.999 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.597 |
| Compound Name | (1S,4S,11R,12R)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.19 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.377346400000002 |
| Inchi | InChI=1S/C31H28N2O7/c1-36-19-12-10-18(11-13-19)31-24(17-7-4-3-5-8-17)23-28(32-22-9-6-14-33(22)29(23)34)30(31,35)25-20(40-31)15-21-26(27(25)37-2)39-16-38-21/h3-5,7-8,10-13,15,22,24,32,35H,6,9,14,16H2,1-2H3/t22-,24+,30-,31-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@]23[C@@H](C4=C([C@]2(C5=C(C6=C(C=C5O3)OCO6)OC)O)N[C@@H]7CCCN7C4=O)C8=CC=CC=C8 |
| 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