dimethyl (9R,10R,11R)-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate
PubChem CID: 5315224
Connections displayed (default: 10).
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| Topological Polar Surface Area | 171.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | dimethyl (9R,10R,11R)-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C46H56N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUSGVVPSWLLOSB-RTIRBILTSA-N |
| Fcsp3 | 0.5652173913043478 |
| Rotatable Bond Count | 10.0 |
| Compound Name | dimethyl (9R,10R,11R)-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-8-formyl-10-hydroxy-5-methoxy-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 | 824.4 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 824.4 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 825.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.217326400000001 |
| Inchi | InChI=1S/C46H56N4O10/c1-7-42(55)22-27-23-45(40(53)59-5,36-29(14-18-48(24-27)25-42)28-12-9-10-13-32(28)47-36)31-20-30-33(21-34(31)57-3)50(26-51)39-44(30)16-19-49-17-11-15-43(8-2,38(44)49)35(37(52)58-4)46(39,56)41(54)60-6/h9-13,15,20-21,26-27,35,38-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t27?,35-,38?,39-,42?,43?,44?,45?,46-/m1/s1 |
| Smiles | CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients