methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 122179185
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| Compound Synonyms | CHEMBL3581903 |
|---|---|
| Topological Polar Surface Area | 93.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Is Pains | False |
| Molecular Formula | C42H52N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEQZUIYQDAAUOE-UMXRBDIUSA-N |
| Fcsp3 | 0.5476190476190477 |
| Rotatable Bond Count | 6.0 |
| Compound Name | methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.399 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 676.399 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 676.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.441492400000001 |
| Inchi | InChI=1S/C42H52N4O4/c1-6-24-14-23-15-32-38-27(12-13-46(20-23)40(24)32)28-18-36(49-4)29(17-35(28)44-38)30-16-33-25(7-2)21-45(3)37(42(33,22-47)41(48)50-5)19-31-26-10-8-9-11-34(26)43-39(30)31/h7-11,17-18,23-24,30,32-33,37,40,43-44,47H,6,12-16,19-22H2,1-5H3/b25-7-/t23-,24-,30+,32-,33+,37-,40-,42-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients