Calycanthine
PubChem CID: 5392245
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| Compound Synonyms | Calycanthine, 595-05-1, UNII-F62N8QPR7V, F62N8QPR7V, CHEBI:3333, D-CALYCANTHINE, EINECS 209-857-7, CALYCANTHINE [MI], NSC 99016, NSC-99016, (1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3(2,10).0(1,10).0(4,9).0(13,18)]tetracosa-4,6,8,13,15,17-hexaene, (4bS,5R,10bS,11R)-13,18-dimethyl-5,6,11,12-tetrahydro-5,10b:11,4b-di(epiminoethano)dibenzo[c,h]-2,6-naphthyridine, (1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene, (4BS,5R,10BS,11R)-5,6,11,12-TETRAHYDRO-13,18-DIMETHYL-5,10B:11,4B-BIS(IMINOETHANO)-DIBENZO(C,H)(2,6)NAPHTHYRIDINE, 5,10B:11,4B-BIS(IMINOETHANO)DIBENZO(C,H)(2,6)NAPHTHYRIDINE, 5,6,11,12-TETRAHYDRO-13,18-DIMETHYL-, (4BS,5R,10BS,11R)-, NSC99016, (1S,2R,10S,11R)-21,24-Dimethyl-3,12,21,24-tetraazahexacyclo(9.7.3.3(2,10).0(1,10).0(4,9).0(13,18))tetracosa-4,6,8,13,15,17-hexaene, (1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo(9.7.3.32,10.01,10.04,9.013,18)tetracosa-4,6,8,13,15,17-hexaene, (4bS,5R,10bS,11R)-13,18-dimethyl-5,6,11,12-tetrahydro-5,10b:11,4b-di(epiminoethano)dibenzo(c,h)-2,6-naphthyridine, Prestwick3_000595, BSPBio_000470, MLS002153896, SCHEMBL893195, BPBio1_000518, CHEMBL464770, XSYCDVWYEVUDKQ-GXRSIYKFSA-N, HMS2096H12, HMS2230M13, 5,10b:11,4b-Bis(iminoethano)dibenzo(c,h)(2,6)naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl-, 5,10b:11,4b-Bis(iminoethano)dibenzo[c,h][2,6]naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl-, 5,10b:11,4b-Bis(iminoethano)dibenzo[c,h][2,6]naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl-, [4bS-(4b.alpha.,5.alpha.,10b.alpha.,11.alpha.)]-, HY-N5121, AKOS040760131, FC65934, NCGC00179550-04, AC-34463, MS-25332, SMR001233245, AB00513866, CS-0032443, NS00042766, BRD-K59851896-001-02-4, Q27106029, 209-857-7, 5,10b:11,4b-Bis(iminoethano)dibenzo(c,h)(2,6)naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl-, (4bS-(4balpha,5alpha,10balpha,11alpha))-, 5,10b:11,4b-Di(iminoethano)dibenzo(c,h)(2,6)naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl-, (4bS,5R,10bS,11R)- |
|---|---|
| Topological Polar Surface Area | 30.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H26N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSYCDVWYEVUDKQ-GXRSIYKFSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.307 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.665 |
| Compound Name | Calycanthine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.216 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.799302061538461 |
| Inchi | InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1 |
| Smiles | CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chimonanthus Praecox (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Narcissus Papyraceus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polytrichum Ohioense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rosa Sericea (Plant) Rel Props:Source_db:cmaup_ingredients