dimethyl (1R,9S,16S,17R,18S,21S)-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate
PubChem CID: 163002115
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | dimethyl (1R,9S,16S,17R,18S,21S)-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H28N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSCMCQIYAPFDSL-PIOOAKDLSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.227 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.298 |
| Compound Name | dimethyl (1R,9S,16S,17R,18S,21S)-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,14-tetraene-2,18-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.19 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.350514454545456 |
| Inchi | InChI=1S/C24H28N2O7/c1-31-15-7-4-6-14-16(15)26(20(29)33-3)23-10-9-21(18(27)24(23,30)19(28)32-2)8-5-12-25-13-11-22(14,23)17(21)25/h4-8,17-18,27,30H,9-13H2,1-3H3/t17-,18-,21-,22+,23-,24+/m1/s1 |
| Smiles | COC1=CC=CC2=C1N([C@@]34[C@@]25CCN6[C@@H]5[C@](CC3)(C=CC6)[C@H]([C@@]4(C(=O)OC)O)O)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients