methyl (3S,4S,10E,11R,13S)-13-[(1S,14S,15R,17S,18S)-17-ethyl-14-(hydroxymethyl)-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-10-ethylidene-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-carboxylate
PubChem CID: 145954403
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| Compound Synonyms | CHEMBL4169145 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (3S,4S,10E,11R,13S)-13-[(1S,14S,15R,17S,18S)-17-ethyl-14-(hydroxymethyl)-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-10-ethylidene-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C45H54N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYHSLRQXIWJYSY-QMPWSHTISA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.871 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.871 |
| Compound Name | methyl (3S,4S,10E,11R,13S)-13-[(1S,14S,15R,17S,18S)-17-ethyl-14-(hydroxymethyl)-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-10-ethylidene-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.399 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 762.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.423834742857144 |
| Inchi | InChI=1S/C45H54N4O7/c1-6-24-16-26-19-44(42(51)54-4)40-29(14-15-49(41(24)44)34(26)21-50)28-12-13-35(53-3)37(39(28)47-40)31-17-32-25(7-2)20-48-23-56-22-45(32,43(52)55-5)36(48)18-30-27-10-8-9-11-33(27)46-38(30)31/h7-13,24,26,31-32,34,36,41,46-47,50H,6,14-23H2,1-5H3/b25-7-/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)/CN8COC[C@]7([C@@H]8CC9=C6NC1=CC=CC=C91)C(=O)OC)OC)C(=O)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients