(2S,3R,4S,5S)-2-[(1R)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxolan-2-yl]ethoxy]oxane-3,4,5-triol
PubChem CID: 131855575
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| Compound Synonyms | HY-N9373, AKOS040758215, CS-0159562 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC(CCC2CCCC2)C2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@@H]O[C@H][C@@H][C@H]5O))O))OC[C@H][C@H]O[C@@H][C@@H][C@H]5O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)[C@@H]CO6))C=CC)C))))))))))))))C)))))C)))))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC(COC2CCCO2)C2CCC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[(1R)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxolan-2-yl]ethoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H74O17 |
| Scaffold Graph Node Bond Level | C1CCC(OC(COC2CCCO2)C2CCC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)O2)OC1 |
| Inchi Key | MOTXTNHNHWTPDJ-UZSSWEHUSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | bacogenin a2 |
| Functional Groups | CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)OC |
| Compound Name | (2S,3R,4S,5S)-2-[(1R)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxolan-2-yl]ethoxy]oxane-3,4,5-triol |
| Exact Mass | 898.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 899.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H74O17/c1-21(2)14-22-16-58-46-19-45(20-59-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)62-40-35(54)32(51)36(63-40)26(61-38-33(52)30(49)24(48)17-56-38)18-57-39-34(53)31(50)25(15-47)60-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40+,42+,43-,44+,45+,46-/m1/s1 |
| Smiles | CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@@H]7[C@@H]([C@H]([C@H](O7)[C@@H](CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)C)C)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 Bacopa Monnieri (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172360481; ISBN:9788185042084