methyl (4S)-4-[(10S,11R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1-ethyl-2-oxa-6,16-diazahexacyclo[16.2.1.03,19.05,13.07,12.016,19]henicosa-5(13),7,9,11-tetraene-4-carboxylate
PubChem CID: 5315743
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4S)-4-[(10S,11R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1-ethyl-2-oxa-6,16-diazahexacyclo[16.2.1.03,19.05,13.07,12.016,19]henicosa-5(13),7,9,11-tetraene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C47H56N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDXBGVAEQZSFTM-FUBURQDRSA-N |
| Fcsp3 | 0.5957446808510638 |
| Logs | -4.26 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.741 |
| Compound Name | methyl (4S)-4-[(10S,11R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1-ethyl-2-oxa-6,16-diazahexacyclo[16.2.1.03,19.05,13.07,12.016,19]henicosa-5(13),7,9,11-tetraene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 820.405 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 820.405 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 821.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9184008000000015 |
| Inchi | InChI=1S/C47H56N4O9/c1-8-42-23-27-24-51-19-15-29-28-13-10-11-14-32(28)48-35(29)46(40(53)57-6,39(60-42)45(27,51)25-42)31-21-30-33(22-34(31)56-5)49(4)37-44(30)17-20-50-18-12-16-43(9-2,36(44)50)38(59-26(3)52)47(37,55)41(54)58-7/h10-14,16,21-22,27,36-39,48,55H,8-9,15,17-20,23-25H2,1-7H3/t27?,36?,37?,38-,39?,42?,43?,44?,45?,46+,47+/m1/s1 |
| Smiles | CCC12CC3CN4C3(C1)C(O2)[C@@](C5=C(CC4)C6=CC=CC=C6N5)(C7=C(C=C8C(=C7)C91CCN2C9C(C=CC2)([C@H]([C@@](C1N8C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conyza Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Passiflora Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Uncaria Gambir (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients