Macrocarpine B
PubChem CID: 71720003
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| Compound Synonyms | Macrocarpine B, ((1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4,6,8-tetraen-17-yl)methanol, [(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol, CHEMBL2332141, 685508-25-2 |
|---|---|
| Topological Polar Surface Area | 37.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H28N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYRQKBCVJYGVMJ-YCFPOQHFSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.484 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.096 |
| Compound Name | Macrocarpine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.215 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 340.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5876954000000003 |
| Inchi | InChI=1S/C21H28N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,12,14,16-17,19-20,24H,8-11H2,1-3H3/t12-,14-,16-,17+,19-,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients