dimethyl (1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6-methoxy-7-[(1S,3'S,12S,14S,15R,16S,19S)-19-methoxycarbonyl-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]-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1,15-dicarboxylate
PubChem CID: 156021038
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| Compound Synonyms | CHEMBL4648302 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | dimethyl (1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6-methoxy-7-[(1S,3'S,12S,14S,15R,16S,19S)-19-methoxycarbonyl-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]-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1,15-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C46H54N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAIKSLAQCMUWOS-CNTKBNPOSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.304 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.013 |
| Compound Name | dimethyl (1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6-methoxy-7-[(1S,3'S,12S,14S,15R,16S,19S)-19-methoxycarbonyl-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]-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1,15-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.384 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.384 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 822.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.807627199999999 |
| Inchi | InChI=1S/C46H54N4O10/c1-8-24-19-42(39(51)56-5)20-43(40(52)57-6)36(24)50(21-42)14-13-45(54)29-15-26(32(55-4)18-31(29)48-37(43)45)27-16-33-44(41(53)58-7)22-59-38(46(33)23(2)60-46)49(3)34(44)17-28-25-11-9-10-12-30(25)47-35(27)28/h9-12,15,18,23-24,27,33-34,36,38,47,54H,8,13-14,16-17,19-22H2,1-7H3/t23-,24-,27-,33-,34-,36-,38-,42+,43-,44-,45-,46-/m0/s1 |
| Smiles | CC[C@H]1C[C@]2(C[C@@]3([C@H]1N(C2)CC[C@]4(C3=NC5=C4C=C(C(=C5)OC)[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)O)C(=O)OC)C(=O)OC |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients