(1S,4S,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),14,16(20),21-tetraen-9-one
PubChem CID: 162955412
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4S,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),14,16(20),21-tetraen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C32H30N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRRKMMBCCMRHEJ-FSVRQJTBSA-N |
| Fcsp3 | 0.34375 |
| Logs | -5.023 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.45 |
| Compound Name | (1S,4S,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),14,16(20),21-tetraen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.2 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.469050457142858 |
| Inchi | InChI=1S/C32H30N2O8/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/h4-6,8-9,11-12,14-15,23,25,33,36H,7,10,13,16H2,1-3H3/t23-,25+,31-,32-/m0/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[C@@H]7CCCN7C4=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