Cycleaneonine
PubChem CID: 159552
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| Compound Synonyms | Cycleaneonine, 116520-07-1, 2,3,8,13,13a,14,15,16,25,25a-Decahydro-18,19,30-trimethoxy-1,14-dimethyl-4,6:9,12:21,24-trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol, 9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol, 4,6:9,12:21,24-Trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol, 2,3,8,13,13a,14,15,16,25,25a-decahydro-18,19,30-trimethoxy-1,14-dimethyl-, 9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.218,21.18,12.027,31.016,35)heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol |
|---|---|
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C38H42N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPJPWJSSKSLGNM-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.694 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.083 |
| Compound Name | Cycleaneonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8393113565217405 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-16-14-26-20-31(42-3)36-35(41)33(26)29(39)18-24-10-12-28(13-11-24)46-38-34-27(21-32(43-4)37(38)44-5)15-17-40(2)30(34)19-23-6-8-25(9-7-23)22-45-36/h6-13,20-21,29-30,41H,14-19,22H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Kaempferi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyclea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all