Khasianine
PubChem CID: 73606
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| Compound Synonyms | Khasianine, L-Rhamnopyranosyl-14-D-glucopyranose solasodine, NSC 376459, 32449-98-2, beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-, GLXC-14213, HBA44998, (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R)-5'-tetramethylspiro[[?]-2,2'-piperidine]yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol, .beta.-D-Glucopyranoside, (3.beta.,22.alpha.,25R)-spirosol-5-en-3-yl4-O-(6-deoxy-.alpha.-L-mannopyranosyl)- |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C39H63NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRQDMAXNTWLTDZ-FXQMNGNYSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -4.084 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.384 |
| Compound Name | Khasianine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 721.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 721.44 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 721.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.340459800000003 |
| Inchi | InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39?/m1/s1 |
| Smiles | C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)O)O)C)C)C)NC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients