methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID: 11767947
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C46H58N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGKYIOIIEPFTEV-NURSKSIHSA-N |
| Fcsp3 | 0.5869565217391305 |
| Logs | -4.995 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.228 |
| Compound Name | methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.425 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 795.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.412517310344827 |
| Inchi | InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29+,38+,39?,40-,43-,44-,45+,46+/m1/s1 |
| Smiles | CC[C@@H]1C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@](C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC |
| Nring | 9.0 |
| 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 Gaultheria Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients