methyl (13S,15S,16R,18S)-13-[(1R,9R,10S,11R,12R,19R)-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(7),3,5,13-tetraen-17-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate
PubChem CID: 6325522
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (13S,15S,16R,18S)-13-[(1R,9R,10S,11R,12R,19R)-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(7),3,5,13-tetraen-17-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C46H56N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHDAOWKAOQAEGR-CZUAIMPLSA-N |
| Fcsp3 | 0.5869565217391305 |
| Rotatable Bond Count | 10.0 |
| Compound Name | methyl (13S,15S,16R,18S)-13-[(1R,9R,10S,11R,12R,19R)-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(7),3,5,13-tetraen-17-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 808.405 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 808.405 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 809.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.445568193220338 |
| Inchi | InChI=1S/C46H56N4O9/c1-8-42-18-12-19-50-34(23-44(37(42)50)31-16-15-28(55-5)21-33(31)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)22-27-24-49(25-43(9-2)36(27)59-43)20-17-30-29-13-10-11-14-32(29)47-35(30)45/h10-16,18,21,27,34,36-39,47,54H,8-9,17,19-20,22-25H2,1-7H3/t27-,34?,36+,37-,38+,39+,42+,43-,44+,45-,46-/m0/s1 |
| Smiles | CC[C@]12CN3CCC4=C([C@](C[C@@H](C3)[C@H]1O2)(C5C[C@@]67[C@H]8N5CC=C[C@]8([C@H]([C@@]([C@@H]6N(C9=C7C=CC(=C9)OC)C)(C(=O)OC)O)OC(=O)C)CC)C(=O)OC)NC1=CC=CC=C41 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Lanceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Catharanthus Pusillus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients