methyl (1S,10S,15R,17S,18S)-17-ethyl-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-10-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate
PubChem CID: 145955265
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| Compound Synonyms | CHEMBL4168050 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,10S,15R,17S,18S)-17-ethyl-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-10-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C44H54N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHCNWBRKARJGRH-HJOOILAVSA-N |
| Fcsp3 | 0.5681818181818182 |
| Logs | -4.749 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.894 |
| Compound Name | methyl (1S,10S,15R,17S,18S)-17-ethyl-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-10-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.399 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 750.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.733727581818182 |
| Inchi | InChI=1S/C44H54N4O7/c1-7-25-15-24-20-42(40(50)54-5)38(25)48(21-24)14-13-44(52)32-16-28(35(53-4)19-34(32)46-39(42)44)29-17-31-26(8-2)22-47(3)36(43(31,23-49)41(51)55-6)18-30-27-11-9-10-12-33(27)45-37(29)30/h8-12,16,19,24-25,29,31,36,38,45,49,52H,7,13-15,17-18,20-23H2,1-6H3/b26-8-/t24-,25+,29+,31-,36+,38+,42+,43+,44+/m1/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CC[C@]4(C3=NC5=C4C=C(C(=C5)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)O)C(=O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients