(2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 11968554
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=CCCCCCCCC5CO)CCC6C)CCCC6CCCC6C)C))O)))))))))))))C)))))O[C@@H]O[C@H]CO[C@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))C)))))C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H68O12 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIDBNUSXRHVSNX-DCOCDZISSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.95 |
| Logs | -4.409 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.777 |
| Synonyms | gypenoside lxxvii |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.471 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 741.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.8119264000000035 |
| Inchi | InChI=1S/C40H68O12/c1-20(2)9-8-14-40(7,52-36-34(48)32(46)31(45)27(51-36)19-50-35-33(47)30(44)26(42)18-49-35)23-13-16-39(6)29(23)25(41)17-24-21-10-11-28(43)37(3,4)22(21)12-15-38(24,39)5/h9,21-36,41-48H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25?,26-,27-,28?,29?,30+,31-,32+,33-,34-,35-,36+,38?,39?,40?/m1/s1 |
| Smiles | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all