methyl (1R,12S,14R,15S,18R)-15-ethyl-12-[(E)-[(13S,14E)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ylidene]methyl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 145974868
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| Compound Synonyms | CHEMBL4215170 |
|---|---|
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,12S,14R,15S,18R)-15-ethyl-12-[(E)-[(13S,14E)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ylidene]methyl]-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 | 6.0 |
| Molecular Formula | C39H46N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRCANTGAJMNURW-APZIGBDRSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -5.331 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.514 |
| Compound Name | methyl (1R,12S,14R,15S,18R)-15-ethyl-12-[(E)-[(13S,14E)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ylidene]methyl]-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 | 602.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.362 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.402102600000003 |
| Inchi | InChI=1S/C39H46N4O2/c1-5-23-20-42(3)35-19-31-27-11-7-9-13-33(27)40-37(31)25(17-29(23)36(35)39(44)45-4)18-30-26-15-16-43(21-24(26)6-2)22-32-28-12-8-10-14-34(28)41-38(30)32/h6-14,18,23,25-26,29,35-36,40-41H,5,15-17,19-22H2,1-4H3/b24-6-,30-18+/t23-,25+,26+,29-,35-,36-/m1/s1 |
| Smiles | CC[C@@H]1CN([C@@H]2CC3=C([C@@H](C[C@H]1[C@H]2C(=O)OC)/C=C/4\[C@H]\5CCN(C/C5=C/C)CC6=C4NC7=CC=CC=C67)NC8=CC=CC=C38)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients