methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14R,15E,18S)-15-ethylidene-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: 102275936
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14R,15E,18S)-15-ethylidene-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 | 6.1 |
| Molecular Formula | C42H50N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSVJVPGYVMTAAH-KEIABSQLSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.855 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.364 |
| Compound Name | methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14R,15E,18S)-15-ethylidene-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 | 674.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.383 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 674.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.737693200000001 |
| Inchi | InChI=1S/C42H50N4O4/c1-6-24-17-23-20-42(41(48)50-5)38-29(15-16-46(21-23)39(24)42)27-12-10-13-28(36(27)44-38)31-18-30-25(7-2)22-45(3)34(35(30)40(47)49-4)19-32-26-11-8-9-14-33(26)43-37(31)32/h7-14,23-24,30-31,34-35,39,43-44H,6,15-22H2,1-5H3/b25-7-/t23-,24+,30+,31-,34+,35+,39+,42-/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@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)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