dimethyl (1S,2R,6R,14S,15R,16R,18S,20S)-15,20-dihydroxy-17-oxa-3,13-diazaheptacyclo[12.6.2.01,16.02,6.03,18.06,14.07,12]docosa-7,9,11-triene-13,15-dicarboxylate
PubChem CID: 163038233
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 915.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | dimethyl (1S,2R,6R,14S,15R,16R,18S,20S)-15,20-dihydroxy-17-oxa-3,13-diazaheptacyclo[12.6.2.01,16.02,6.03,18.06,14.07,12]docosa-7,9,11-triene-13,15-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C23H26N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGULZRPTCAQSHB-VTZRMBNPSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.458 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.352 |
| Compound Name | dimethyl (1S,2R,6R,14S,15R,16R,18S,20S)-15,20-dihydroxy-17-oxa-3,13-diazaheptacyclo[12.6.2.01,16.02,6.03,18.06,14.07,12]docosa-7,9,11-triene-13,15-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 442.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.174 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7604516000000006 |
| Inchi | InChI=1S/C23H26N2O7/c1-30-18(27)23(29)17-20-7-8-22(23)21(9-10-24(16(20)21)15(32-17)11-14(20)26)12-5-3-4-6-13(12)25(22)19(28)31-2/h3-6,14-17,26,29H,7-11H2,1-2H3/t14-,15-,16-,17+,20+,21+,22-,23+/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=CC=CC=C7N5C(=O)OC)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients