methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18R)-17-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 134135442
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| Compound Synonyms | CHEMBL3904965 |
|---|---|
| Topological Polar Surface Area | 84.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18R)-17-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C40H48N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHUWGJAAPPCMAF-GDFSIEQXSA-N |
| Fcsp3 | 0.525 |
| Logs | -4.098 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.872 |
| Compound Name | methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18R)-17-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.373 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 632.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.1598680553191505 |
| Inchi | InChI=1S/C40H48N4O3/c1-5-23-20-43(3)35-18-31-25-8-6-7-9-33(25)41-38(31)30(17-29(23)36(35)40(46)47-4)24-10-11-26-27-12-13-44-19-22-14-28(21(2)45)39(44)32(15-22)37(27)42-34(26)16-24/h5-11,16,21-22,28-30,32,35-36,39,41-42,45H,12-15,17-20H2,1-4H3/b23-5-/t21-,22+,28+,29-,30+,32-,35-,36-,39-/m0/s1 |
| Smiles | C/C=C\1/CN([C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=CC5=C(C=C4)C6=C(N5)[C@@H]7C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)NC9=CC=CC=C39)C |
| 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