methyl (1S,3'R,12R,14S,15R,16S,19R)-12-[(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(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate
PubChem CID: 72549948
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2409162 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,3'R,12R,14S,15R,16S,19R)-12-[(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(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C44H52N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSUDRVNXZGXXLA-AJJCPMLLSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.555 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.704 |
| Compound Name | methyl (1S,3'R,12R,14S,15R,16S,19R)-12-[(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(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.62139201818182 |
| Inchi | InChI=1S/C44H52N4O7/c1-7-24-16-23-19-42(40(49)52-5)37-27(14-15-48(20-23)38(24)42)26-12-13-31(51-4)34(36(26)46-37)29-17-32-43(41(50)53-6)21-54-39(44(32)22(2)55-44)47(3)33(43)18-28-25-10-8-9-11-30(25)45-35(28)29/h8-13,22-24,29,32-33,38-39,45-46H,7,14-21H2,1-6H3/t22-,23+,24+,29-,32+,33+,38+,39+,42-,43-,44+/m1/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@H]7[C@@]8(CO[C@@H]([C@]79[C@H](O9)C)N([C@H]8CC1=C6NC2=CC=CC=C12)C)C(=O)OC)OC)C(=O)OC |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients