[(4R,6S,15S,19R)-13-ethyl-6,18-dimethoxy-15-(methoxymethyl)-19-methyl-11-oxa-13-azahexacyclo[8.8.1.12,5.01,12.03,8.015,19]icos-8-en-4-yl] 4-methoxybenzoate
PubChem CID: 24883702
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| Topological Polar Surface Area | 75.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4R,6S,15S,19R)-13-ethyl-6,18-dimethoxy-15-(methoxymethyl)-19-methyl-11-oxa-13-azahexacyclo[8.8.1.12,5.01,12.03,8.015,19]icos-8-en-4-yl] 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C33H45NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBENOCZNGHUTDE-OIFANVHKSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -5.181 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.463 |
| Compound Name | [(4R,6S,15S,19R)-13-ethyl-6,18-dimethoxy-15-(methoxymethyl)-19-methyl-11-oxa-13-azahexacyclo[8.8.1.12,5.01,12.03,8.015,19]icos-8-en-4-yl] 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 567.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 567.32 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 567.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.13587528292683 |
| Inchi | InChI=1S/C33H45NO7/c1-7-34-17-32(18-36-3)13-12-25(39-6)33-23-16-22-24(38-5)14-20(15-26(31(32,33)2)40-30(33)34)27(23)28(22)41-29(35)19-8-10-21(37-4)11-9-19/h8-11,15,22-28,30H,7,12-14,16-18H2,1-6H3/t22?,23?,24-,25?,26?,27?,28-,30?,31+,32-,33?/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C1OC([C@]23C)C=C5C[C@@H](C6CC4C5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kongboense (Plant) Rel Props:Source_db:cmaup_ingredients