dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18-hydroxy-23-methoxy-11,13,20-trioxa-3,16-diazaoctacyclo[15.6.2.01,19.02,6.03,21.06,17.07,15.010,14]pentacosa-7(15),8,10(14)-triene-16,18-dicarboxylate
PubChem CID: 163103932
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18-hydroxy-23-methoxy-11,13,20-trioxa-3,16-diazaoctacyclo[15.6.2.01,19.02,6.03,21.06,17.07,15.010,14]pentacosa-7(15),8,10(14)-triene-16,18-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C25H28N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FATPEVYALCFKAP-RNXQNILHSA-N |
| Fcsp3 | 0.68 |
| Logs | -4.791 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.67 |
| Compound Name | dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18-hydroxy-23-methoxy-11,13,20-trioxa-3,16-diazaoctacyclo[15.6.2.01,19.02,6.03,21.06,17.07,15.010,14]pentacosa-7(15),8,10(14)-triene-16,18-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.179 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2593581333333357 |
| Inchi | InChI=1S/C25H28N2O9/c1-31-14-10-15-26-9-8-23-12-4-5-13-17(35-11-34-13)16(12)27(21(29)33-3)24(23)7-6-22(14,18(23)26)19(36-15)25(24,30)20(28)32-2/h4-5,14-15,18-19,30H,6-11H2,1-3H3/t14-,15-,18-,19+,22+,23+,24-,25+/m0/s1 |
| Smiles | CO[C@H]1C[C@H]2N3CC[C@@]45[C@@H]3[C@@]16CC[C@]4([C@@]([C@@H]6O2)(C(=O)OC)O)N(C7=C5C=CC8=C7OCO8)C(=O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients