(1S,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),3,14,16(20),21-pentaen-9-one
PubChem CID: 9807259
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,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),3,14,16(20),21-pentaen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C31H26N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FESMFICXVFCFJD-GTTXMTDLSA-N |
| Fcsp3 | 0.2903225806451613 |
| Logs | -4.672 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.46 |
| Compound Name | (1S,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),3,14,16(20),21-pentaen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.174 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.023947200000003 |
| Inchi | InChI=1S/C31H26N2O7/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/h3-5,7-8,10-13,15,24,35H,6,9,14,16H2,1-2H3/t24-,30+,31+/m1/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=C7CCCN7C4=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