Methyl 17-hydroxysarpagan-16-carboxylate, (16R)-
PubChem CID: 5374154
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| Compound Synonyms | (Z)-Akuammidine, RCEFXZXHYFOPIE-KGVSQERTSA-N, 113973-31-2, Methyl 17-hydroxysarpagan-16-carboxylate, (16R)-, Sarpagan-16-carboxylic acid, 17-hydroxy-, methyl ester, (16R)-, Methyl (15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
|---|---|
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | True |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCEFXZXHYFOPIE-KGVSQERTSA-N |
| Fcsp3 | 0.4761904761904761 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Methyl 17-hydroxysarpagan-16-carboxylate, (16R)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0345446461538463 |
| Inchi | InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3+ |
| Smiles | C/C=C/1\CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients