dimethyl (10R,11R)-12-ethyl-4-(17-ethyl-16-hydroxy-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-10,11-dicarboxylate
PubChem CID: 5318981
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | dimethyl (10R,11R)-12-ethyl-4-(17-ethyl-16-hydroxy-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-10,11-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C46H58N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAUCDSQPUFFYLA-RQWRQLHTSA-N |
| Fcsp3 | 0.5869565217391305 |
| Logs | -4.569 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.14 |
| Compound Name | dimethyl (10R,11R)-12-ethyl-4-(17-ethyl-16-hydroxy-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-10,11-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.42 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 811.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.17456739322034 |
| Inchi | InChI=1S/C46H58N4O9/c1-8-26-24-49-19-15-29-28-13-10-11-14-32(28)47-37(29)45(41(53)58-6,23-27(25-49)35(26)51)31-21-30-33(22-34(31)56-4)48(3)40-44(30)17-20-50-18-12-16-43(9-2,39(44)50)36(38(52)57-5)46(40,55)42(54)59-7/h10-14,16,21-22,26-27,35-36,39-40,47,51,55H,8-9,15,17-20,23-25H2,1-7H3/t26?,27?,35?,36-,39?,40?,43?,44?,45?,46-/m1/s1 |
| Smiles | CCC1CN2CCC3=C(C(CC(C2)C1O)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)([C@H]([C@@](C7N5C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)NC9=CC=CC=C39 |
| 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 Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients