Pseudoginsenoside RT5
PubChem CID: 21633075
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| Compound Synonyms | Pseudoginsenoside Rt5, 98474-78-3, (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, b-D-Glucopyranoside,(3b,6a,12b,24R)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl, 24(R)-pseudoginsenoside RT(5), MFCD10566641, pseudo-Ginsenoside RT5, HY-N0542R, Pseudoginsenoside RT5 (Standard), HY-N0542, AKOS030530367, MP44372, DA-77192, MS-30984, CS-0009071, (2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5S,5AR,7S,9AR,9BR,11R,11AR)-7,11-DIHYDROXY-1-[(2S,5R)-5-(2-HYDROXYPROPAN-2-YL)-2-METHYLOXOLAN-2-YL]-3A,3B,6,6,9A-PENTAMETHYL-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-5-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@@]C)[C@]C)CC[C@@H][C@H]5[C@@H]C[C@@H]9[C@@][C@@H]%13CC)C)[C@@H]O)CC6)))))C))))O)))[C@]C)CC[C@@H]O5)CO)C)C))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H62O10 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 |
| Inchi Key | PSOUXXNNRFNUAY-JLXGCTMESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pseudoginsenoside rt5 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC |
| Compound Name | Pseudoginsenoside RT5 |
| Exact Mass | 654.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C |
| 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 Panax Pseudoginseng (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729