methyl (1S,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]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID: 145959693
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4161880 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,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]-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 | C43H52N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASAIOEMLQXRJIN-SIHUWIJISA-N |
| Fcsp3 | 0.5348837209302325 |
| Logs | -3.737 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.577 |
| Compound Name | methyl (1S,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]-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 | 704.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 704.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.299508246153847 |
| Inchi | InChI=1S/C43H52N4O5/c1-6-25-16-24-20-42(40(49)51-4)38-29(14-15-47(21-24)39(25)42)31-17-27(12-13-35(31)45-38)30-18-33-26(7-2)22-46(3)36(43(33,23-48)41(50)52-5)19-32-28-10-8-9-11-34(28)44-37(30)32/h7-13,17,24-25,30,33,36,39,44-45,48H,6,14-16,18-23H2,1-5H3/b26-7-/t24-,25+,30+,33-,36+,39+,42-,43+/m1/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=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)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients