[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-2-{[(3aR,5aR,9aR,11S)-11-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,5a,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 177397
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| Compound Synonyms | [(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-2-{[(3aR,5aR,9aR,11S)-11-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,5a,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCC[C@][C@@]C6C)C))C)CCCC6C[C@H]O)C[C@]6C)CCC5[C@]CCC=CC)C)))))O)C))))))))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(5R,10R,12S,14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,5,10,14-pentamethyl-2,3,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H74O14 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 |
| Inchi Key | HDOVPYFFNMNHIW-KJQPNMOOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | ginsenoside rs3 |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | [(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-2-{[(3aR,5aR,9aR,11S)-11-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,5a,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Exact Mass | 826.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.508 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 827.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H74O14/c1-22(2)11-10-15-43(8,53)25-12-16-41(6)24-13-18-44(9)40(4,5)30(14-17-42(44,7)26(24)19-27(47)31(25)41)57-39-37(35(51)32(48)28(20-45)55-39)58-38-36(52)34(50)33(49)29(56-38)21-54-23(3)46/h11,24-39,45,47-53H,10,12-21H2,1-9H3/t24?,25?,26?,27-,28+,29+,30?,31?,32+,33+,34-,35-,36+,37+,38-,39-,41+,42+,43-,44-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)(C1CC[C@]2(C1[C@H](CC3C2CC[C@@]4([C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)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 Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18975165