[(6S,8R,13R)-8-acetyloxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 5316668
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(6S,8R,13R)-8-acetyloxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C34H47NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYJZWLOTQILZLS-XEPVSIGGSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.351 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.494 |
| Compound Name | [(6S,8R,13R)-8-acetyloxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 613.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 613.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 613.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4754466909090915 |
| Inchi | InChI=1S/C34H47NO9/c1-7-35-16-32(17-39-3)23(37)14-24(41-5)34-21-13-20-22(40-4)15-33(44-18(2)36,26(30(34)35)28(42-6)29(32)34)25(21)27(20)43-31(38)19-11-9-8-10-12-19/h8-12,20-30,37H,7,13-17H2,1-6H3/t20?,21?,22-,23?,24?,25?,26?,27?,28?,29?,30?,32-,33+,34?/m0/s1 |
| Smiles | CCN1C[C@@]2(C(CC(C34C2C(C(C31)[C@]5(C[C@@H](C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sungpanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients