methyl (1R,9R,10S,11R)-11-acetyloxy-12-ethyl-4-[(13S,17R)-17-ethyl-16,17-dihydroxy-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: 5315217
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9R,10S,11R)-11-acetyloxy-12-ethyl-4-[(13S,17R)-17-ethyl-16,17-dihydroxy-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 | 2.7 |
| Molecular Formula | C46H58N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFGMHVGAHYXLIZ-AOAJRAFESA-N |
| Fcsp3 | 0.5869565217391305 |
| Logs | -4.138 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.823 |
| Compound Name | methyl (1R,9R,10S,11R)-11-acetyloxy-12-ethyl-4-[(13S,17R)-17-ethyl-16,17-dihydroxy-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 | 826.415 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.415 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 827.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.319325599999999 |
| Inchi | InChI=1S/C46H58N4O10/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(57-5)22-33(30)48(4)38(44)46(56,41(54)59-7)39(42)60-26(3)51)45(40(53)58-6)23-27-24-49(25-43(55,9-2)36(27)52)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,52,55-56H,8-9,15,17-20,23-25H2,1-7H3/t27?,36?,37?,38-,39-,42?,43-,44-,45+,46+/m1/s1 |
| Smiles | CC[C@]1(CN2CCC3=C([C@](CC(C2)C1O)(C4=C(C=C5C(=C4)[C@]67CCN8C6C(C=CC8)([C@H]([C@@]([C@@H]7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39)O |
| 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