methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl]-5,6-dimethoxy-4-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,5,7,9-tetraene-10-carboxylate
PubChem CID: 11028994
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4552198 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl]-5,6-dimethoxy-4-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,5,7,9-tetraene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C43H50N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBJCTMBBNSVEGR-XMONSFOZSA-N |
| Fcsp3 | 0.6511627906976745 |
| Logs | -5.125 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.492 |
| Compound Name | methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl]-5,6-dimethoxy-4-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,5,7,9-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.368 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 734.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.486165022222224 |
| Inchi | InChI=1S/C43H50N4O7/c1-7-40-12-11-28-42(13-15-46(38(40)42)20-27-35(40)53-27)23-17-21(9-10-25(23)45(28)3)30-33-36(54-33)41(8-2)19-22(37(49)52-6)34-43(14-16-47(30)39(41)43)24-18-26(48)31(50-4)32(51-5)29(24)44-34/h9-10,17-18,27-28,30,33,35-36,38-39H,7-8,11-16,19-20H2,1-6H3/t27-,28+,30-,33-,35-,36-,38+,39+,40-,41-,42+,43+/m1/s1 |
| Smiles | CC[C@]12CC[C@H]3[C@@]4([C@H]1N(CC4)C[C@@H]5[C@H]2O5)C6=C(N3C)C=CC(=C6)[C@@H]7[C@@H]8[C@@H](O8)[C@]9(CC(=C1[C@@]2([C@H]9N7CC2)C2=CC(=O)C(=C(C2=N1)OC)OC)C(=O)OC)CC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients