[(1R,2S,5S,6S,9S,10R,12S,13R,16S)-6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
PubChem CID: 11178537
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| Compound Synonyms | CHEMBL195752 |
|---|---|
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,5S,6S,9S,10R,12S,13R,16S)-6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C29H46N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJEAHAPLWWPUQZ-XGHHNQJOSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -5.103 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.555 |
| Compound Name | [(1R,2S,5S,6S,9S,10R,12S,13R,16S)-6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.356 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.731133800000001 |
| Inchi | InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,19,21-26,30H,9-17H2,1-6H3/t19-,21-,22-,23+,24-,25-,26+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@@H]3[C@]2(CN1C)[C@@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)OC(=O)CC=C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diplospora Dubia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Funtumia Elastica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Leucas Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prostanthera Prunelloides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients