Bisnicalaterine A
PubChem CID: 46881335
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| Compound Synonyms | bisnicalaterine A, methyl (1S,12R,14S,15E,18S)-15-ethylidene-10-((1S,12R,14S,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo(12.3.1.03,11.04,9)octadeca-3(11),4,6,8-tetraen-12-yl)-12-hydroxy-17-methyl-10,17-diazatetracyclo(12.3.1.03,11.04,9)octadeca-3(11),4,6,8-tetraene-18-carboxylate, methyl (1S,12R,14S,15E,18S)-15-ethylidene-10-[(1S,12R,14S,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate, CHEMBL1077123, 1149343-68-9, methyl (E)-ethylidene-[(E)-ethylidene-methoxycarbonyl-methyl-[?]yl]-hydroxy-methyl-[?]carboxylate |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-10-[(1S,12R,14S,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C42H50N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYYBJRHYBIULFL-STVOPARKSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.6 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.305 |
| Compound Name | Bisnicalaterine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.378 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 690.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.788863470588237 |
| Inchi | InChI=1S/C42H50N4O5/c1-7-23-21-44(3)33-18-29-25-13-9-11-15-31(25)43-39(29)35(17-27(23)37(33)41(48)50-5)46-32-16-12-10-14-26(32)30-19-34-38(42(49)51-6)28(20-36(47)40(30)46)24(8-2)22-45(34)4/h7-16,27-28,33-38,43,47H,17-22H2,1-6H3/b23-7-,24-8-/t27-,28-,33+,34+,35-,36-,37+,38+/m1/s1 |
| Smiles | C/C=C\1/CN([C@H]2CC3=C([C@@H](C[C@H]1[C@@H]2C(=O)OC)N4C5=CC=CC=C5C6=C4[C@@H](C[C@H]\7[C@@H]([C@H](C6)N(C/C7=C/C)C)C(=O)OC)O)NC8=CC=CC=C38)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients