methyl (1S,15R,17S,18S)-5-[(1S,12R,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-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: 12112929
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,15R,17S,18S)-5-[(1S,12R,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-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 | 4.5 |
| Molecular Formula | C42H50N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUKSIEBJIJDXNW-LFNMLFFLSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.662 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.167 |
| Compound Name | methyl (1S,15R,17S,18S)-5-[(1S,12R,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-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 | 706.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 706.373 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 706.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.820334646153847 |
| Inchi | InChI=1S/C42H50N4O6/c1-6-23-19-43-32-17-29-24-9-7-8-10-31(24)44-36(29)30(16-28(23)34(32)40(48)51-4)35-33(50-3)12-11-25-26-13-14-46-20-22-15-27(21(2)47)39(46)42(18-22,41(49)52-5)38(26)45-37(25)35/h6-12,21-22,27-28,30,32,34,39,43-45,47H,13-20H2,1-5H3/b23-6+/t21-,22+,27+,28-,30+,32-,34-,39-,42+/m0/s1 |
| Smiles | C/C=C/1\CN[C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)OC)NC9=CC=CC=C39 |
| 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