methyl (1R,9S,10S,12R,14S,15S,20R)-14-ethyl-6-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-5,9-dimethoxy-19-oxa-8,16-diazahexacyclo[10.6.2.01,9.02,7.010,15.016,20]icosa-2(7),3,5-triene-10-carboxylate
PubChem CID: 156017653
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| Compound Synonyms | CHEMBL4644457 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1R,9S,10S,12R,14S,15S,20R)-14-ethyl-6-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-5,9-dimethoxy-19-oxa-8,16-diazahexacyclo[10.6.2.01,9.02,7.010,15.016,20]icosa-2(7),3,5-triene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C45H56N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBUDHFHPEOYQJQ-BGVGJJQOSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.189 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.387 |
| Compound Name | methyl (1R,9S,10S,12R,14S,15S,20R)-14-ethyl-6-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-5,9-dimethoxy-19-oxa-8,16-diazahexacyclo[10.6.2.01,9.02,7.010,15.016,20]icosa-2(7),3,5-triene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.41 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.41 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 780.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.935007442105263 |
| Inchi | InChI=1S/C45H56N4O8/c1-8-24-18-26-21-43(41(52)55-6)38(24)49-17-16-44(57-39(26)49)30-14-15-33(53-4)35(37(30)47-45(43,44)56-7)29-19-31-25(9-2)22-48(3)34(42(31,23-50)40(51)54-5)20-28-27-12-10-11-13-32(27)46-36(28)29/h9-15,24,26,29,31,34,38-39,46-47,50H,8,16-23H2,1-7H3/b25-9-/t24-,26+,29-,31+,34-,38-,39+,42-,43+,44+,45-/m0/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N4[C@@H]2O[C@]5([C@@]3(NC6=C5C=CC(=C6[C@@H]7C[C@@H]8/C(=C\C)/CN([C@H]([C@@]8(CO)C(=O)OC)CC9=C7NC1=CC=CC=C91)C)OC)OC)CC4)C(=O)OC |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients