[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,6S,9S,14R,18R,19R,21R,22S)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate
PubChem CID: 146639
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| Compound Synonyms | Castanopsinin A, 116787-79-2, (2alpha,3beta(R),4alpha)-beta-D-Glucopyranosyl 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oate, beta-D-Glucopyranosyl 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oate (2alpha,3beta(R),4alpha)-, Olean-12-en-28-oic acid, 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta(R),4alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 331.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C3CCC3C2CCC2(C(C)CC4CCCCC4)CCCCC32)CC(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CCC[C@]6C)C[C@H][C@@H][C@]6CO))COC=O)cccO)ccc6-ccC=O)O%15))ccO)cc6O))O)))))))O))O))))))))))O)))))))))))[C@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 69.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCC2C(CCC3C2CCC2C3CCC3C2CCC2(C(O)OC4CCCCO4)CCCCC32)OC(O)C2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,6S,9S,14R,18R,19R,21R,22S)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H64O19 |
| Scaffold Graph Node Bond Level | O=C1OCC2C(CCC3C2CCC2C4CCC5(C(=O)OC6CCCCO6)CCCCC5C4=CCC23)OC(=O)c2ccccc2-c2ccccc21 |
| Inchi Key | ZCQHSNFIEVLUDZ-GMTLRCDKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | castanopsinin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, cC(=O)OC, cO |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,6S,9S,14R,18R,19R,21R,22S)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate |
| Exact Mass | 968.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 968.404 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 969.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C50H64O19/c1-45(2)10-12-49(44(65)69-43-39(62)38(61)35(58)28(18-51)67-43)13-11-47(4)23(24(49)16-45)6-7-29-46(3)17-27(55)40-50(19-52,30(46)8-9-48(29,47)5)20-66-41(63)21-14-25(53)33(56)36(59)31(21)32-22(42(64)68-40)15-26(54)34(57)37(32)60/h6,14-15,24,27-30,35,38-40,43,51-62H,7-13,16-20H2,1-5H3/t24-,27-,28-,29-,30?,35-,38+,39-,40-,43+,46-,47-,48-,49+,50-/m1/s1 |
| Smiles | C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]7[C@@]3(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)CO)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 Castanopsis Purpurella (Plant) Rel Props:Reference:ISBN:9788185042145