methyl (1S,14R,15S,17S,18S)-17-ethyl-7-[(1S,12S,14R,15E,18R)-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]-6-methoxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
PubChem CID: 145951092
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| Compound Synonyms | CHEMBL4175170 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,14R,15S,17S,18S)-17-ethyl-7-[(1S,12S,14R,15E,18R)-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]-6-methoxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C47H58N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHEBBBNPEPLRCT-STALWYTQSA-N |
| Fcsp3 | 0.5531914893617021 |
| Logs | -5.107 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.78 |
| Compound Name | methyl (1S,14R,15S,17S,18S)-17-ethyl-7-[(1S,12S,14R,15E,18R)-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]-6-methoxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 790.431 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 790.431 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 791.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.419767572413793 |
| Inchi | InChI=1S/C47H58N4O7/c1-8-26-17-28-22-46(44(54)57-6)42-30(14-15-51(43(26)46)38(28)16-25(3)53)31-18-32(39(56-5)21-37(31)49-42)33-19-35-27(9-2)23-50(4)40(47(35,24-52)45(55)58-7)20-34-29-12-10-11-13-36(29)48-41(33)34/h9-13,18,21,26,28,33,35,38,40,43,48-49,52H,8,14-17,19-20,22-24H2,1-7H3/b27-9-/t26-,28-,33-,35+,38+,40-,43-,46+,47+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N([C@@H]2CC(=O)C)CCC4=C3NC5=CC(=C(C=C45)[C@@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C)OC)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