Gitogenin 3-O-{O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-galactopyranoside}
PubChem CID: 398981
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| Compound Synonyms | CHEMBL2006661, NSC709380, NSC-709380, NCI60_038594, Gitogenin 3-O-{O-.alpha.-L-rhamnopyranosyl-(1->2)-O-.beta.-D-galactopyranoside} |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,5'R,6R,7S,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C39H64O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHIZMXXBPIYCQP-DIVIFJLOSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.109 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.409 |
| Compound Name | Gitogenin 3-O-{O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-galactopyranoside} |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.886653600000003 |
| Inchi | InChI=1S/C39H64O13/c1-17-8-11-39(47-16-17)18(2)28-26(52-39)13-23-21-7-6-20-12-25(24(41)14-38(20,5)22(21)9-10-37(23,28)4)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h17-36,40-46H,6-16H2,1-5H3/t17-,18+,19?,20+,21-,22+,23+,24-,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)OC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Reineckea Carnea (Plant) Rel Props:Source_db:cmaup_ingredients