[(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] (2R)-2-methylbutanoate
PubChem CID: 162938411
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| 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] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H47NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCBDBBVOICJTEF-TYSFSATASA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -4.045 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.204 |
| 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] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 521.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 521.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 521.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.856909000000002 |
| Inchi | InChI=1S/C29H47NO7/c1-8-15(3)24(31)37-21-16-12-17-20(21)27(32,13-18(16)34-5)29(33)23(36-7)22-26(4)11-10-19(35-6)28(17,22)25(29)30(9-2)14-26/h15-23,25,32-33H,8-14H2,1-7H3/t15-,16-,17-,18+,19+,20-,21+,22-,23+,25+,26+,27-,28+,29-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)C)CC)OC)O)O |
| 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