dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18,23-dihydroxy-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: 163106036
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18,23-dihydroxy-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 | 0.3 |
| Molecular Formula | C24H26N2O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STKRQLFEDPDVQL-GVPHDZETSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.619 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.087 |
| Compound Name | dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18,23-dihydroxy-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 | 1.0 |
| Exact Mass | 486.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.164 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9017145428571447 |
| Inchi | InChI=1S/C24H26N2O9/c1-31-19(28)24(30)18-21-5-6-23(24)22(7-8-25(17(21)22)14(35-18)9-13(21)27)11-3-4-12-16(34-10-33-12)15(11)26(23)20(29)32-2/h3-4,13-14,17-18,27,30H,5-10H2,1-2H3/t13-,14-,17-,18+,21+,22+,23-,24+/m0/s1 |
| Smiles | COC(=O)[C@@]1([C@H]2[C@@]34CC[C@]15[C@@]6([C@H]3N(CC6)[C@@H](O2)C[C@@H]4O)C7=C(N5C(=O)OC)C8=C(C=C7)OCO8)O |
| 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