methyl (1S,14S,15R,17S,18S)-17-ethyl-6-[(1R,12S,14R,15S,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID: 145976284
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| Compound Synonyms | CHEMBL4203807 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,14S,15R,17S,18S)-17-ethyl-6-[(1R,12S,14R,15S,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-(2-oxopropyl)-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 | 6.7 |
| Molecular Formula | C45H56N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVZWOCRXPPEQMX-VAINKXFDSA-N |
| Fcsp3 | 0.5777777777777777 |
| Logs | -5.114 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.563 |
| Compound Name | methyl (1S,14S,15R,17S,18S)-17-ethyl-6-[(1R,12S,14R,15S,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-(2-oxopropyl)-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 | 732.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.425 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 732.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.239155866666668 |
| Inchi | InChI=1S/C45H56N4O5/c1-7-25-18-28-22-45(44(52)54-6)41-31(15-16-49(42(25)45)37(28)17-24(3)50)30-14-13-27(19-36(30)47-41)33-20-32-26(8-2)23-48(4)38(39(32)43(51)53-5)21-34-29-11-9-10-12-35(29)46-40(33)34/h9-14,19,25-26,28,32-33,37-39,42,46-47H,7-8,15-18,20-23H2,1-6H3/t25-,26+,28+,32+,33-,37-,38+,39+,42-,45+/m0/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N([C@H]2CC(=O)C)CCC4=C3NC5=C4C=CC(=C5)[C@@H]6C[C@@H]7[C@@H](CN([C@@H]([C@@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients