(5R,6S,8R,9R,10R,13R,14R,17S)-6-hydroxy-17-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 21632971
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCC(CCCCCCCC5CCCCC5)C4CCC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC/C=C/CC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CCC=O)C6C)C)))))))O))))))))C)))))O)C)))))/C))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCC(CCCCCCOC5CCCCO5)C4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (5R,6S,8R,9R,10R,13R,14R,17S)-6-hydroxy-17-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H60O9 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC(CCCC=CCOC5CCCCO5)C4CCC23)C1 |
| Inchi Key | YUYLKGRIDRPXJH-QUEFFWPASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | kizuta saponin k5 |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC(C)=O, CO, CO[C@@H](C)OC |
| Compound Name | (5R,6S,8R,9R,10R,13R,14R,17S)-6-hydroxy-17-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Exact Mass | 636.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.424 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 636.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H60O9/c1-20(19-44-31-29(42)28(41)27(40)24(18-37)45-31)9-8-14-36(7,43)22-12-16-34(5)21(22)10-11-25-33(4)15-13-26(39)32(2,3)30(33)23(38)17-35(25,34)6/h9,21-25,27-31,37-38,40-43H,8,10-19H2,1-7H3/b20-9+/t21-,22+,23+,24-,25-,27-,28+,29-,30+,31-,33-,34-,35-,36+/m1/s1 |
| Smiles | C/C(=C\CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)/CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hedera Helix (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Hedera Nepalensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Hedera Rhombea (Plant) Rel Props:Reference:ISBN:9788185042145