[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 2-methylpropanoate
PubChem CID: 101713172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C28H45NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAKRMJRMMPOUJX-PFRKTALLSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -4.058 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.966 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 507.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.32 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 507.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6091416000000014 |
| Inchi | InChI=1S/C28H45NO7/c1-8-29-13-25(4)10-9-18(34-6)27-16-11-15-17(33-5)12-26(31,19(16)20(15)36-23(30)14(2)3)28(32,24(27)29)22(35-7)21(25)27/h14-22,24,31-32H,8-13H2,1-7H3/t15-,16-,17+,18+,19-,20+,21-,22+,24+,25+,26-,27+,28-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C(C)C)OC)O)O)OC)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients