methyl (1R,11S,13R,15S,16S,18R)-15-ethyl-7-[(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]-6-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate
PubChem CID: 145951260
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| Compound Synonyms | CHEMBL4174498 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,11S,13R,15S,16S,18R)-15-ethyl-7-[(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]-6-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C44H52N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKVJWKNAZUEBNB-OEAWYJBYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.332 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.641 |
| Compound Name | methyl (1R,11S,13R,15S,16S,18R)-15-ethyl-7-[(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]-6-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 748.384 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.384 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 748.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.0765920181818185 |
| Inchi | InChI=1S/C44H52N4O7/c1-7-22-15-24-18-43(41(50)53-5)38-35(32-20-48(39(22)43)40(24)55-32)26-13-14-31(52-4)34(37(26)46-38)28-16-29-23(8-2)19-47(3)33(44(29,21-49)42(51)54-6)17-27-25-11-9-10-12-30(25)45-36(27)28/h8-14,22,24,28-29,32-33,39-40,45-46,49H,7,15-21H2,1-6H3/b23-8-/t22-,24+,28-,29+,32-,33-,39-,40+,43+,44-/m0/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N4[C@@H]2O[C@@H](C4)C5=C3NC6=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)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