(+)-2-N-Methylfangchinoline
PubChem CID: 5319655
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| Compound Synonyms | (+)-2-N-Methylfangchinoline, CHEBI:228927, (14S)-9,20,25-trimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (14S)-9,20,25-trimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Is Pains | False |
| Molecular Formula | C38H43N2O6+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMLUIAYRBBKAJC-ZSXSBBPPSA-O |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (+)-2-N-Methylfangchinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 623.312 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 623.312 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 623.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.895960956521741 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)42-4)18-30-36-26(14-16-40(30,2)3)21-35(44-6)37(41)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+1/t29?,30-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients