methyl (1S,3'S,12S,14S,15R,16S,19S)-12-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate
PubChem CID: 145957978
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4162237 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,3'S,12S,14S,15R,16S,19S)-12-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C44H50N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBDCTPKCACZFLY-GYVKKGGISA-N |
| Fcsp3 | 0.5681818181818182 |
| Logs | -4.627 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.352 |
| Compound Name | methyl (1S,3'S,12S,14S,15R,16S,19S)-12-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.363 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.363 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 762.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1808619428571445 |
| Inchi | InChI=1S/C44H50N4O8/c1-7-22-16-23-19-42(40(50)53-5)36-26(14-15-48(37(22)42)38(23)49)25-12-13-30(52-4)33(35(25)46-36)28-17-31-43(41(51)54-6)20-55-39(44(31)21(2)56-44)47(3)32(43)18-27-24-10-8-9-11-29(24)45-34(27)28/h8-13,21-23,28,31-32,37,39,45-46H,7,14-20H2,1-6H3/t21-,22-,23+,28-,31-,32-,37-,39-,42+,43-,44-/m0/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=C4C=CC(=C5[C@@H]6C[C@H]7[C@]8(CO[C@@H]([C@]79[C@@H](O9)C)N([C@H]8CC1=C6NC2=CC=CC=C12)C)C(=O)OC)OC)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients