methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,16S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-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: 5315219
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL26657750 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,16S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-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 | 2.8 |
| Molecular Formula | C46H56N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYFGUFZGUHLVPW-VAWQDHDZSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.248 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.332 |
| Compound Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,16S,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-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 | 808.405 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.405 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 809.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.236141074576271 |
| Inchi | InChI=1S/C46H56N4O9/c1-8-41-15-12-18-50-20-17-44(36(41)50)29-21-30(33(56-5)22-32(29)48(4)37(44)46(55,40(53)58-7)38(41)59-26(3)51)45(39(52)57-6)23-27-24-49-19-16-43(34(27)42(54,9-2)25-49)28-13-10-11-14-31(28)47-35(43)45/h10-15,21-22,27,34,36-38,54-55H,8-9,16-20,23-25H2,1-7H3/t27?,34-,36+,37-,38-,41-,42+,43?,44-,45+,46+/m1/s1 |
| Smiles | CC[C@@]1(CN2CCC34[C@@H]1C(C2)C[C@@](C3=NC5=CC=CC=C45)(C6=C(C=C7C(=C6)[C@]89CCN1[C@H]8[C@@](C=CC1)([C@H]([C@@]([C@@H]9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vinca Herbacea (Plant) Rel Props:Source_db:cmaup_ingredients