3-[[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[[(8R,10R)-17-[(2S)-2-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 21550478
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 400.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCC(CCC6CCCC(CCC7CCCC7)C6)C5CCC34)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCC[C@]CC6C)C))CC[C@@]C6CCO)CC6C)CCC5[C@@]O[C@@H]O[C@H]CO[C@H]O[C@@H][C@H][C@H]5O))O))CO)))))))[C@H][C@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 81.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC(COC6CCCC(COC7CCCO7)O6)C5CCC34)C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | 3-[[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[[(8R,10R)-17-[(2S)-2-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H92O25 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC(COC6CCCC(COC7CCCO7)O6)C5CCC34)C2)OC1 |
| Inchi Key | UOFHLCPZXZURFL-PNSPKBHXSA-N |
| Rotatable Bond Count | 20.0 |
| Synonyms | malonylginsenoside rc |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | 3-[[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[[(8R,10R)-17-[(2S)-2-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Exact Mass | 1164.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1164.59 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1165.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)22-73-35(62)19-34(60)61/h10,25-33,36-51,57-59,63-72H,9,11-23H2,1-8H3,(H,60,61)/t25?,26?,27-,28-,29-,30-,31?,32?,33?,36?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,53+,54-,55?,56+/m1/s1 |
| Smiles | CC(=CCC[C@@](C)(C1CCC2(C1C(CC3[C@]2(CCC4[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)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO[C@@H]8[C@@H]([C@@H]([C@H](O8)CO)O)O)O)O)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:ISBN:9788185042145