methyl (3S,4R,10E,11R,13R)-10-ethylidene-13-[(1S,15S,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-7-yl]-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: 156021881
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| Compound Synonyms | CHEMBL4649734 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (3S,4R,10E,11R,13R)-10-ethylidene-13-[(1S,15S,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-7-yl]-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 | 5.6 |
| Molecular Formula | C44H52N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSPOBKKQGNARSJ-ORSKMGLDSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.283 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.214 |
| Compound Name | methyl (3S,4R,10E,11R,13R)-10-ethylidene-13-[(1S,15S,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-7-yl]-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 | 732.389 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.389 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 732.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.703083066666669 |
| Inchi | InChI=1S/C44H52N4O6/c1-6-25-14-24-19-43(41(49)52-4)39-28(12-13-47(20-24)40(25)43)29-15-30(36(51-3)18-35(29)46-39)31-16-33-26(7-2)21-48-23-54-22-44(33,42(50)53-5)37(48)17-32-27-10-8-9-11-34(27)45-38(31)32/h7-11,15,18,24-25,31,33,37,40,45-46H,6,12-14,16-17,19-23H2,1-5H3/b26-7-/t24-,25-,31+,33+,37-,40-,43+,44+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)[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