(9S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-ene-10,19-dione
PubChem CID: 23304295
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CC(C)C3C4CC(CCCCCC5CCCCC5)CC4CC23)C2CCC(CC3CCC(CC4CCCCC4)C(CCC4CCCCC4)C3)CC12 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@@H]CCC=CC)CCO5)CC[C@]5C)C=O)CCC6CC=O)[C@@H][C@]6C)CC[C@@H]C6)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@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))))))))C))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 72.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C(CC(O)C3C4CC(CCCCOC5CCCCO5)OC4CC23)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (9S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-ene-10,19-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H76O23 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC(=O)C3C4C=C(CCCCOC5CCCCO5)OC4CC23)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUXMFGJJYLHMKI-SBPFCYASSA-N |
| Fcsp3 | 0.9183673469387756 |
| Rotatable Bond Count | 14.0 |
| Synonyms | chinenoside iis |
| Functional Groups | CC(C)=O, CC1=C(C)OCC1, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (9S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-ene-10,19-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1032.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1032.48 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1033.099 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.568268800000006 |
| Inchi | InChI=1S/C49H76O23/c1-18(14-64-45-41(62)37(58)36(57)30(13-50)70-45)5-6-28-19(2)33-29(69-28)11-23-21-10-25(51)24-9-20(7-8-48(24,3)22(21)12-32(54)49(23,33)4)68-47-42(63)38(59)43(72-46-40(61)35(56)27(53)16-66-46)31(71-47)17-67-44-39(60)34(55)26(52)15-65-44/h18,20-24,26-27,29-31,33-47,50,52-53,55-63H,5-17H2,1-4H3/t18-,20+,21?,22?,23?,24-,26-,27+,29?,30-,31-,33?,34-,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1 |
| Smiles | CC1=C(OC2C1[C@@]3(C(C2)C4CC(=O)[C@H]5C[C@H](CC[C@@]5(C4CC3=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)C)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all