Lolitrem B
PubChem CID: 11947793
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| Compound Synonyms | Lolitrem B, 81771-19-9, 4M63MT6W6M, UNII-4M63MT6W6M, (1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-Hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one, 7H-(1,3)Dioxino(5'',4'':3'3')oxireno(4',4'a)(1)benzopyrano(5',6':6,7)indeno(1,2-b)isobenzofuro(5,6-e)indol-13(8H)-one, 1,4a,4b,5b,6,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadecahydro-5b-hydroxy-1,1,10,10,12,12,16b,16c-octamethyl-3-(2-methyl-1-propenyl)-, DTXSID40897234, (1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo(17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31)hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one, 22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-en-1-yl)-11,24,27,29,32-pentaoxa-3-azadecacyclo(17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31)hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one, 22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-en-1-yl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one, 7H-(1,3)Dioxino(5'',4'':2',3')oxireno(4',4'a)(1)benzopyrano(5',6':6,7)indeno(1,2-b)isobenzofuro(5,6-e)indol-13(8H)-one, 1,4a,4b,5b,6,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadecahydro-5b-hydroxy-1,1,10,10,12,12,16b,16c-octamethyl-3-(2-methyl-1-propenyl)-, (3S,4aR,4bR,5aS,5bS,7aS,9aR,12aR,16bS,16cR,18aS,19aS)-, 7H-[1,3]Dioxino[5'',4'':2',3']oxireno[4',4'a][1]benzopyrano[5',6':6,7]indeno[1,2-b]isobenzofuro[5,6-e]indol-13(8H)-one, 1,4a,4b,5b,6,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadecahydro-5b-hydroxy-1,1,10,10,12,12,16b,16c-octamethyl-3-(2-methyl-1-propenyl)-, (3S,4aR,4bR,5aS,5bS,7aS,9aR,12aR,16bS,16cR,18aS,19aS)-, HGBZMCXKHKZYBF-WZGHVFPCSA-N, DTXCID001326623, (1S,22S,23S,25R,26R,28S,31S,33S)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo(17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31)hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one, (1S,22S,23S,25R,26R,28S,31S,33S)-22-Hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one, AKOS040752655, HY-130067, CS-0104728, C20551, 7H-1,3Dioxino5,4:2,3oxireno4,4a1benzopyrano5,6:6,7indeno1,2-bisobenzofuro5,6-eindol-13(8H)-one, 807-872-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC2CC2C1CCC1CC3C(CC4CCC5C(CCC6CC7CCCCC7C7CC675)C43)C12 |
| Np Classifier Class | Indole-Diterpenoid alkaloids (Penitrems) |
| Deep Smiles | CC=C[C@H]O[C@H][C@H]O[C@@]3[C@@H]O[C@@H]7CO%11)C)C))))CC[C@][C@@]6O)CC[C@@H][C@]6C)c[nH]ccc5C8))cC[C@@H][C@@H]C=O)c6cc%10))))COC5C)C)))C)C)))))))))))))))C))))))))))))C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1C2COCC2CC2C1CCC1NC3C(CC4CCC5C(CCC6OC7COCOC7C7OC657)C43)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H55NO7 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3[nH]c4c(c3c2CC2COCC12)CC1CCC2C(CCC3OC5COCOC5C5OC325)C41 |
| Inchi Key | HGBZMCXKHKZYBF-WZGHVFPCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | lolitrem b |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC, CO[C@@H](C=C(C)C)OC, C[C@@]1(C)O[C@@H]1C, cC(C)=O, c[nH]c |
| Compound Name | Lolitrem B |
| Exact Mass | 685.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 685.398 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 685.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25+,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1 |
| Smiles | CC(=C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@]5([C@]4(CC[C@@H]6[C@@]5(C7=C(C6)C8=C(N7)C=CC9=C8C[C@@H]3[C@@H](C9=O)C(OC3(C)C)(C)C)C)O)C)O[C@@H]2C(O1)(C)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lolium Perenne (Plant) Rel Props:Reference:ISBN:9788185042114