methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12S,14S,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-17-azatetracyclo[12.3.1.03,11.04,9]octadeca-4,6,8-trien-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
PubChem CID: 156012740
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| Compound Synonyms | CHEMBL4636434 |
|---|---|
| Topological Polar Surface Area | 84.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12S,14S,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-17-azatetracyclo[12.3.1.03,11.04,9]octadeca-4,6,8-trien-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C44H55N3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXICJRVZYKVIQD-NVNLDPKLSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -5.605 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.44 |
| Compound Name | methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12S,14S,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-17-azatetracyclo[12.3.1.03,11.04,9]octadeca-4,6,8-trien-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 705.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 705.414 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 705.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.101089538461538 |
| Inchi | InChI=1S/C44H55N3O5/c1-7-25-15-24-21-44(43(49)52-6)40-29(13-14-47(22-24)41(25)44)34-20-38(50-4)35(18-36(34)45-40)32-17-30-26(8-2)23-46(3)37(39(30)42(48)51-5)19-33-28-12-10-9-11-27(28)16-31(32)33/h8-12,18,20,24-25,30-33,37,39,41,45H,7,13-17,19,21-23H2,1-6H3/b26-8-/t24-,25-,30+,31?,32-,33?,37-,39?,41-,44+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@H]\7C([C@H](CC8C6CC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)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