dimethyl (1S,2R,6R,14S,15R,16R,18S,20S)-15-hydroxy-20-methoxy-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: 163032213
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | dimethyl (1S,2R,6R,14S,15R,16R,18S,20S)-15-hydroxy-20-methoxy-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 | 1.0 |
| Molecular Formula | C24H28N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRXMYFHIYLHURN-JFWWQWTCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.662 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.957 |
| Compound Name | dimethyl (1S,2R,6R,14S,15R,16R,18S,20S)-15-hydroxy-20-methoxy-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 | 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.117414454545457 |
| Inchi | InChI=1S/C24H28N2O7/c1-30-15-12-16-25-11-10-22-13-6-4-5-7-14(13)26(20(28)32-3)23(22)9-8-21(15,17(22)25)18(33-16)24(23,29)19(27)31-2/h4-7,15-18,29H,8-12H2,1-3H3/t15-,16-,17-,18+,21+,22+,23-,24+/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=CC=CC=C57)C(=O)OC |
| 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