methyl (1S,15R,17S,18S)-17-ethyl-5-[(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]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID: 145963534
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| Compound Synonyms | CHEMBL4165315 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,15R,17S,18S)-17-ethyl-5-[(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]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C44H54N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVVMCEMGQJRCKS-KQOVKQDJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.364 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.781 |
| Compound Name | methyl (1S,15R,17S,18S)-17-ethyl-5-[(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]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.404 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 734.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.391282266666667 |
| Inchi | InChI=1S/C44H54N4O6/c1-7-25-17-24-20-43(41(50)53-5)39-29(15-16-48(21-24)40(25)43)28-13-14-34(52-4)36(38(28)46-39)31-18-32-26(8-2)22-47(3)35(44(32,23-49)42(51)54-6)19-30-27-11-9-10-12-33(27)45-37(30)31/h8-14,24-25,31-32,35,40,45-46,49H,7,15-23H2,1-6H3/b26-8-/t24-,25+,31+,32-,35+,40+,43-,44+/m1/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[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