[(1R,2R,3R,4S,5S,7R,8S,9R,11R,12S,14R,17R,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
PubChem CID: 101747391
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8S,9R,11R,12S,14R,17R,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C39H41NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPVSLTRGRHOLGB-YBSSEXPWSA-N |
| Fcsp3 | 0.5128205128205128 |
| Logs | -3.269 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.744 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,8S,9R,11R,12S,14R,17R,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 683.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 683.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 683.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.754774800000001 |
| Inchi | InChI=1S/C39H41NO10/c1-19-16-38-26-28(50-36(46)23-14-10-7-11-15-23)25(19)29(47-20(2)42)31(38)39-30(27(33(38)44)40(5)32(26)39)37(4,18-41)17-24(34(39)48-21(3)43)49-35(45)22-12-8-6-9-13-22/h6-15,18,24-34,44H,1,16-17H2,2-5H3/t24-,25-,26+,27+,28?,29+,30+,31+,32+,33-,34+,37-,38-,39+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2C([C@@H]3[C@@H]4[C@]56[C@H]1[C@@]3(CC2=C)[C@H]([C@@H]([C@@H]5[C@](C[C@@H]([C@H]6OC(=O)C)OC(=O)C7=CC=CC=C7)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Trifoliolatum (Plant) Rel Props:Source_db:cmaup_ingredients