methyl (1S,14S,15R,17S,18S)-17-ethyl-5-[(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]-14-(hydroxymethyl)-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID: 145953141
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| Compound Synonyms | CHEMBL4166546 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,14S,15R,17S,18S)-17-ethyl-5-[(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]-14-(hydroxymethyl)-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C45H56N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSLAWIRDFRPQHR-DDEMAIHOSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.232 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.495 |
| Compound Name | methyl (1S,14S,15R,17S,18S)-17-ethyl-5-[(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]-14-(hydroxymethyl)-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.415 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.415 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 764.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.118333942857142 |
| Inchi | InChI=1S/C45H56N4O7/c1-7-24-17-26-20-44(42(52)55-5)40-29(15-16-49(41(24)44)34(26)22-50)28-13-14-35(54-4)37(39(28)47-40)31-18-32-25(8-2)21-48(3)36(45(32,23-51)43(53)56-6)19-30-27-11-9-10-12-33(27)46-38(30)31/h8-14,24,26,31-32,34,36,41,46-47,50-51H,7,15-23H2,1-6H3/b25-8-/t24-,26+,31-,32+,34+,36-,41-,44+,45-/m0/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N([C@@H]2CO)CCC4=C3NC5=C4C=CC(=C5[C@@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C)OC)C(=O)OC |
| 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